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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 | 3062 | 3025 | 27.815 | 1.1022 | ||||
| 2 | A | 3048 | 3010 | 3.723 | 1.1007 | ||||
| 3 | A | 2996 | 2960 | 0.006 | 1.0836 | ||||
| 4 | A | 2973 | 2936 | 7.992 | 1.0365 | ||||
| 5 | A | 2811 | 2776 | 214.561 | 1.0718 | ||||
| 6 | A | 1443 | 1425 | 19.699 | 1.0981 | ||||
| 7 | A | 1411 | 1394 | 8.811 | 1.0436 | ||||
| 8 | A | 1405 | 1388 | 0.170 | 1.0578 | ||||
| 9 | A | 1357 | 1340 | 16.557 | 1.6257 | ||||
| 10 | A | 1331 | 1314 | 8.964 | 1.2293 | ||||
| 11 | A | 1266 | 1250 | 8.729 | 1.123 | ||||
| 12 | A | 1131 | 1117 | 15.948 | 1.9203 | ||||
| 13 | A | 1059 | 1046 | 1.942 | 2.1275 | ||||
| 14 | A | 1037 | 1024 | 19.236 | 1.7345 | ||||
| 15 | A | 790 | 781 | 0.180 | 1.3162 | ||||
| 16 | A | 753 | 744 | 12.855 | 1.7029 | ||||
| 17 | A | 427 | 422 | 2.570 | 2.6059 | ||||
| 18 | A | 312 | 308 | 1.233 | 1.7782 | ||||
| 19 | A | 175 | 173 | 0.408 | 1.3805 | ||||
| 20 | A | 67 | 67 | 0.084 | 1.7458 | ||||
| 21 | E | 3062 | 3024 | 15.418 | 1.1023 | ||||
| 22 | E | 3049 | 3011 | 74.029 | 1.0999 | ||||
| 23 | E | 2998 | 2961 | 32.984 | 1.0853 | ||||
| 24 | E | 2973 | 2936 | 42.772 | 1.0372 | ||||
| 25 | E | 2800 | 2766 | 46.636 | 1.0739 | ||||
| 26 | E | 1434 | 1416 | 18.966 | 1.0734 | ||||
| 27 | E | 1423 | 1406 | 18.452 | 1.06 | ||||
| 28 | E | 1406 | 1389 | 1.914 | 1.0652 | ||||
| 29 | E | 1358 | 1341 | 50.163 | 1.5379 | ||||
| 30 | E | 1326 | 1309 | 11.538 | 1.3177 | ||||
| 31 | E | 1277 | 1262 | 54.946 | 1.3684 | ||||
| 32 | E | 1208 | 1193 | 61.506 | 1.9344 | ||||
| 33 | E | 1097 | 1084 | 28.651 | 2.1617 | ||||
| 34 | E | 1067 | 1054 | 14.742 | 1.7373 | ||||
| 35 | E | 920 | 908 | 2.331 | 1.6743 | ||||
| 36 | E | 772 | 762 | 6.619 | 1.1406 | ||||
| 37 | E | 474 | 468 | 6.835 | 2.4175 | ||||
| 38 | E | 295 | 291 | 0.740 | 2.0656 | ||||
| 39 | E | 218 | 215 | 0.078 | 1.2353 | ||||
| 40 | E | 93 | 92 | 0.762 | 1.7475 |
Unscaled Zero Point Vibrational Energy (zpe) 43677 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 43139 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 | 20 | active | active |
| E | 2 | 20 | active | active |