Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1 | 3380 | 3061 | -36 | A1 | 3097 | |||
2 | A1 | 3341 | 3025 | 10 | A1 | 3015 | |||
3 | A1 | 3319 | 3005 | -25 | A1 | 3030 | |||
4 | A1 | 3293 | 2982 | -33 | A1 | 3015 | |||
5 | A1 | 1884 | 1706 | 84 | A1 | 1622 | |||
6 | A1 | 1780 | 1612 | 42 | A1 | 1570 | |||
7 | A1 | 1553 | 1406 | 14 | A1 | 1392 | |||
8 | A1 | 1454 | 1317 | 3 | A1 | 1314 | |||
9 | A1 | 1383 | 1252 | 70 | A1 | 1182 | |||
10 | A1 | 1174 | 1063 | -20 | A1 | 1083 | |||
11 | A1 | 939 | 850 | -286 | A1 | 1136 | |||
12 | A1 | 418 | 379 | -14 | A1 | 393 | |||
13 | A1 | 180 | 163 | -4 | A1 | 167 | |||
14 | A2 | 1150 | 1041 | 63 | A2 | 978 | |||
15 | A2 | 1105 | 1001 | 81 | A2 | 920 | |||
16 | A2 | 1065 | 964 | 81 | A2 | 883 | |||
17 | A2 | 806 | 730 | 21 | A2 | 709 | |||
18 | A2 | 371 | 336 | 5 | A2 | 331 | |||
19 | A2 | 145 | 132 | -132 | A2 | 264 | |||
20 | B1 | 1134 | 1026 | 36 | B1 | 990 | |||
21 | B1 | 1068 | 968 | 58 | B1 | 910 | |||
22 | B1 | 934 | 845 | 27 | B1 | 818 | |||
23 | B1 | 659 | 597 | 8 | B1 | 589 | |||
24 | B1 | 100 | 90 | -268 | B1 | 358 | |||
25 | B2 | 3379 | 3059 | -41 | B2 | 3100 | |||
26 | B2 | 3321 | 3008 | -72 | B2 | 3080 | |||
27 | B2 | 3297 | 2985 | -65 | B2 | 3050 | |||
28 | B2 | 3290 | 2979 | -71 | B2 | 3050 | |||
29 | B2 | 1844 | 1669 | 57 | B2 | 1612 | |||
30 | B2 | 1602 | 1451 | -1 | B2 | 1452 | |||
31 | B2 | 1497 | 1356 | 1 | B2 | 1355 | |||
32 | B2 | 1412 | 1279 | -1 | B2 | 1280 | |||
33 | B2 | 1289 | 1167 | 19 | B2 | 1148 | |||
34 | B2 | 1022 | 925 | -25 | B2 | 950 | |||
35 | B2 | 727 | 658 | 179 | B2 | 479 | |||
36 | B2 | 374 | 339 | 96 | B2 | 243 |
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.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.