| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies | |
| Mode Number |
Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensity (km/mol) |
reduced mass (u) |
description | Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|---|---|
| 1 | A' | 3110 | 3067 | 10.671 | 1.0905 | ||||
| 2 | A' | 3074 | 3031 | 31.154 | 1.0962 | ||||
| 3 | A' | 3055 | 3013 | 0.456 | 1.0907 | ||||
| 4 | A' | 2968 | 2926 | 14.433 | 1.0377 | ||||
| 5 | A' | 2775 | 2736 | 132.139 | 1.0811 | ||||
| 6 | A' | 1712 | 1689 | 274.338 | 9.4255 | ||||
| 7 | A' | 1656 | 1633 | 60.485 | 5.1316 | ||||
| 8 | A' | 1454 | 1434 | 20.674 | 1.0747 | ||||
| 9 | A' | 1388 | 1368 | 3.380 | 1.2205 | ||||
| 10 | A' | 1379 | 1360 | 4.418 | 1.2336 | ||||
| 11 | A' | 1303 | 1285 | 3.599 | 1.3603 | ||||
| 12 | A' | 1254 | 1237 | 0.061 | 1.3912 | ||||
| 13 | A' | 1143 | 1127 | 58.943 | 2.1364 | ||||
| 14 | A' | 1074 | 1059 | 18.870 | 3.5773 | ||||
| 15 | A' | 925 | 912 | 30.331 | 1.5016 | ||||
| 16 | A' | 535 | 527 | 7.323 | 4.1552 | ||||
| 17 | A' | 454 | 447 | 2.213 | 3.4445 | ||||
| 18 | A' | 206 | 203 | 5.726 | 3.4949 | ||||
| 19 | A" | 3012 | 2970 | 12.738 | 1.0973 | ||||
| 20 | A" | 1447 | 1427 | 7.623 | 1.0445 | ||||
| 21 | A" | 1043 | 1028 | 1.066 | 1.6047 | ||||
| 22 | A" | 1004 | 989 | 7.412 | 1.4299 | ||||
| 23 | A" | 980 | 967 | 27.174 | 1.2968 | ||||
| 24 | A" | 778 | 767 | 0.012 | 1.269 | ||||
| 25 | A" | 292 | 288 | 6.586 | 2.1668 | ||||
| 26 | A" | 191 | 188 | 0.426 | 1.3187 | ||||
| 27 | A" | 121 | 120 | 1.179 | 2.7247 |
Unscaled Zero Point Vibrational Energy (zpe) 19167 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 18899 cm-1
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
| Rep | deg. | n vib | IR | R |
|---|---|---|---|---|
| A' | 1 | 18 | active | active |
| A" | 1 | 9 | active | active |