| Name | Functional (LDA-PWC or GGA-PBE) | Bending (cm-1) | Stretching Symmetric (cm-1) | Stretching Asymmetric (cm-1) |
|---|---|---|---|---|
| Haoran He | GGA PBE | 1668.43 | 3672.10 | 3786.41 |
| Jeff Rable | GGA PBE | 1614.68 | 3739.13 | 3853.83 |
| Mohamed Mauroof Umar | GGA PBE | 1614.72 | 3739.00 | 3853.69 |
| Brett Green | GGA-PBE | 1614.72 | 3739.00 | 3853.69 |
| Bryan Brasile | GGA-PBE | 1631.00 | 3686.00 | 3806.00 |
| Garrett DuCharme | GGA-PBE | 1614.50 | 3740.10 | 3854.90 |
| Jonathan Schirmer | GGA-PBE | 1679.00 | 3663.00 | 3778.00 |
| Mark Bronson | GGA-PBE | 1609.60 | 3713.20 | 3823.40 |
| Mark Hagemann | GGA-PBE | 1614.80 | 3739.10 | 3853.80 |
| Ran Chen | GGA-PBE | 1614.80 | 3739.10 | 3853.80 |
| Tongzhou | GGA-PBE | 1617.58 | 3743.80 | 3857.37 |
| Zihao Chen | GGA-PBE | 1617.02 | 3743.52 | 3857.61 |
| Haoran He | LDA PWC | 1631.23 | 3685.45 | 3805.69 |
| Jeff Rable | LDA PWC | 1579.23 | 3750.54 | 3871.47 |
| Mohamed Mauroof Umar | LDA PWC | 1579.28 | 3750.40 | 3871.31 |
| Brett Green | LDA-PWC | 1579.65 | 3748.72 | 3869.57 |
| Bryan Brasile | LDA-PWC | 1669.00 | 3672.00 | 3787.00 |
| Garrett DuCharme | LDA-PWC | 1579.30 | 3750.60 | 3871.50 |
| Jonathan Schirmer | LDA-PWC | 1634.51 | 3675.54 | 3795.73 |
| Mark Bronson | LDA-PWC | 1578.80 | 3727.20 | 3838.50 |
| Mark Hagemann | LDA-PWC | 1579.30 | 3750.50 | 3871.50 |
| Ran Chen | LDA-PWC | 1579.30 | 3750.50 | 3871.50 |
| Tongzhou | LDA-PWC | 1580.05 | 3752.84 | 3872.85 |
| Zihao Chen | LDA-PWC | 1579.28 | 3750.40 | 3871.31 |
