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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| 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 | 3508 | 3476 | 0.449 | 1.0943 | ||||
| 2 | A | 3411 | 3380 | 0.496 | 1.0477 | ||||
| 3 | A | 3059 | 3032 | 0.016 | 1.0911 | ||||
| 4 | A | 1700 | 1685 | 0.286 | 4.9405 | ||||
| 5 | A | 1592 | 1578 | 22.671 | 1.1179 | ||||
| 6 | A | 1287 | 1276 | 0.627 | 1.3427 | ||||
| 7 | A | 1252 | 1240 | 0.029 | 1.6714 | ||||
| 8 | A | 1012 | 1003 | 0.548 | 1.763 | ||||
| 9 | A | 883 | 875 | 78.464 | 1.0746 | ||||
| 10 | A | 786 | 779 | 130.309 | 1.4974 | ||||
| 11 | A | 540 | 535 | 1.389 | 3.1447 | ||||
| 12 | A | 335 | 332 | 1.042 | 1.475 | ||||
| 13 | A | 245 | 243 | 18.894 | 1.7319 | ||||
| 14 | B | 3507 | 3475 | 1.272 | 1.0945 | ||||
| 15 | B | 3408 | 3377 | 1.914 | 1.0481 | ||||
| 16 | B | 3064 | 3036 | 56.545 | 1.0853 | ||||
| 17 | B | 1600 | 1585 | 47.355 | 1.1175 | ||||
| 18 | B | 1347 | 1335 | 9.168 | 1.3325 | ||||
| 19 | B | 1163 | 1152 | 90.408 | 3.7111 | ||||
| 20 | B | 1096 | 1086 | 1.166 | 1.0848 | ||||
| 21 | B | 757 | 750 | 131.250 | 1.9514 | ||||
| 22 | B | 721 | 715 | 303.294 | 1.2547 | ||||
| 23 | B | 350 | 346 | 46.848 | 1.8341 | ||||
| 24 | B | 249 | 247 | 84.604 | 1.4989 |
Unscaled Zero Point Vibrational Energy (zpe) 18436 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 18268 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 | 13 | active | active |
| B | 1 | 11 | active | active |