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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' | 3313 | 2975 | 77.690 | 1.1007 | ||||
| 2 | A' | 3275 | 2941 | 94.281 | 1.1024 | ||||
| 3 | A' | 3232 | 2902 | 44.901 | 1.0609 | ||||
| 4 | A' | 3215 | 2887 | 44.367 | 1.0508 | ||||
| 5 | A' | 3205 | 2878 | 110.590 | 1.0468 | ||||
| 6 | A' | 3192 | 2866 | 101.611 | 1.0419 | ||||
| 7 | A' | 3175 | 2851 | 39.828 | 1.05 | ||||
| 8 | A' | 1661 | 1492 | 0.798 | 1.0996 | ||||
| 9 | A' | 1638 | 1471 | 2.985 | 1.1282 | ||||
| 10 | A' | 1635 | 1468 | 6.126 | 1.0728 | ||||
| 11 | A' | 1627 | 1461 | 2.344 | 1.1173 | ||||
| 12 | A' | 1619 | 1454 | 0.589 | 1.1427 | ||||
| 13 | A' | 1617 | 1452 | 1.142 | 1.0962 | ||||
| 14 | A' | 1582 | 1420 | 50.187 | 1.4568 | ||||
| 15 | A' | 1552 | 1393 | 3.532 | 1.3361 | ||||
| 16 | A' | 1513 | 1359 | 3.614 | 1.3753 | ||||
| 17 | A' | 1405 | 1262 | 5.137 | 1.4131 | ||||
| 18 | A' | 1347 | 1209 | 103.283 | 1.8705 | ||||
| 19 | A' | 1284 | 1153 | 168.588 | 3.8649 | ||||
| 20 | A' | 1218 | 1094 | 7.988 | 2.0844 | ||||
| 21 | A' | 1143 | 1026 | 2.016 | 2.0421 | ||||
| 22 | A' | 1108 | 995 | 6.697 | 3.1491 | ||||
| 23 | A' | 1074 | 965 | 23.800 | 2.8346 | ||||
| 24 | A' | 965 | 867 | 5.002 | 1.8822 | ||||
| 25 | A' | 519 | 466 | 1.112 | 2.7443 | ||||
| 26 | A' | 404 | 362 | 3.407 | 4.078 | ||||
| 27 | A' | 332 | 299 | 0.887 | 2.8166 | ||||
| 28 | A' | 148 | 133 | 1.155 | 2.9068 | ||||
| 29 | A" | 3288 | 2952 | 238.992 | 1.1053 | ||||
| 30 | A" | 3273 | 2939 | 0.134 | 1.1049 | ||||
| 31 | A" | 3238 | 2908 | 123.002 | 1.1052 | ||||
| 32 | A" | 3236 | 2906 | 5.888 | 1.1026 | ||||
| 33 | A" | 3209 | 2881 | 54.420 | 1.1063 | ||||
| 34 | A" | 1626 | 1460 | 1.089 | 1.0468 | ||||
| 35 | A" | 1625 | 1460 | 9.012 | 1.0421 | ||||
| 36 | A" | 1434 | 1287 | 0.012 | 1.0569 | ||||
| 37 | A" | 1428 | 1283 | 0.055 | 1.1261 | ||||
| 38 | A" | 1360 | 1221 | 5.133 | 1.2726 | ||||
| 39 | A" | 1294 | 1162 | 8.699 | 1.4414 | ||||
| 40 | A" | 1267 | 1138 | 0.125 | 1.479 | ||||
| 41 | A" | 1019 | 915 | 0.098 | 1.1449 | ||||
| 42 | A" | 857 | 769 | 0.673 | 1.1428 | ||||
| 43 | A" | 774 | 695 | 1.121 | 1.0738 | ||||
| 44 | A" | 264 | 237 | 0.978 | 1.1667 | ||||
| 45 | A" | 242 | 218 | 4.154 | 1.233 | ||||
| 46 | A" | 148 | 133 | 1.376 | 2.1511 | ||||
| 47 | A" | 110 | 99 | 1.859 | 1.6523 | ||||
| 48 | A" | 80 | 71 | 1.894 | 2.5502 |
Unscaled Zero Point Vibrational Energy (zpe) 38885 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 34919 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 | 28 | active | active |
| A" | 1 | 20 | active | active |