| |
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 | 3171 | 3020 | 10.497 | 1.1035 | ||||
| 2 | A | 3163 | 3012 | 8.852 | 1.1017 | ||||
| 3 | A | 3152 | 3002 | 16.319 | 1.1002 | ||||
| 4 | A | 3098 | 2951 | 16.226 | 1.0623 | ||||
| 5 | A | 3093 | 2945 | 3.593 | 1.0665 | ||||
| 6 | A | 3075 | 2929 | 38.369 | 1.0665 | ||||
| 7 | A | 1946 | 1854 | 403.924 | 12.7953 | ||||
| 8 | A | 1533 | 1460 | 0.997 | 1.096 | ||||
| 9 | A | 1499 | 1428 | 5.765 | 1.1082 | ||||
| 10 | A | 1462 | 1392 | 8.387 | 1.088 | ||||
| 11 | A | 1413 | 1346 | 29.152 | 1.5371 | ||||
| 12 | A | 1346 | 1282 | 4.257 | 1.4413 | ||||
| 13 | A | 1308 | 1246 | 18.340 | 1.5907 | ||||
| 14 | A | 1268 | 1208 | 13.586 | 1.1912 | ||||
| 15 | A | 1226 | 1168 | 76.031 | 1.8429 | ||||
| 16 | A | 1204 | 1146 | 134.143 | 2.361 | ||||
| 17 | A | 1202 | 1145 | 10.059 | 1.4508 | ||||
| 18 | A | 1122 | 1069 | 75.240 | 4.789 | ||||
| 19 | A | 1096 | 1044 | 5.614 | 1.8335 | ||||
| 20 | A | 1022 | 974 | 8.164 | 1.6186 | ||||
| 21 | A | 954 | 909 | 2.634 | 2.4185 | ||||
| 22 | A | 905 | 862 | 11.066 | 1.8914 | ||||
| 23 | A | 888 | 846 | 6.717 | 1.9194 | ||||
| 24 | A | 821 | 782 | 3.570 | 2.5092 | ||||
| 25 | A | 696 | 663 | 6.030 | 6.5772 | ||||
| 26 | A | 642 | 611 | 4.088 | 2.4751 | ||||
| 27 | A | 532 | 507 | 2.992 | 2.0492 | ||||
| 28 | A | 497 | 474 | 4.087 | 5.6436 | ||||
| 29 | A | 213 | 203 | 1.843 | 2.0073 | ||||
| 30 | A | 150 | 143 | 0.726 | 2.8921 |
Unscaled Zero Point Vibrational Energy (zpe) 21849 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 20809 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 | 30 | active | active |