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 | 3297 | 3081 | -20 | A1 | 3101 | |||
2 | A1 | 3286 | 3070 | 3 | A1 | 3067 | |||
3 | A1 | 3264 | 3050 | 6 | A1 | 3044 | |||
4 | A1 | 1685 | 1575 | -21 | A1 | 1596 | |||
5 | A1 | 1562 | 1460 | -39 | A1 | 1499 | |||
6 | A1 | 1292 | 1207 | -13 | A1 | 1220 | |||
7 | A1 | 1202 | 1124 | -33 | A1 | 1157 | |||
8 | A1 | 1058 | 989 | -33 | A1 | 1022 | |||
9 | A1 | 1028 | 961 | -47 | A1 | 1008 | |||
10 | A1 | 833 | 778 | -30 | A1 | 808 | |||
11 | A1 | 524 | 490 | -29 | A1 | 519 | |||
12 | A2 | 921 | 860 | -110 | A2 | 970 | |||
13 | A2 | 831 | 776 | -50 | A2 | 826 | |||
14 | A2 | 410 | 383 | -22 | A2 | 405 | |||
15 | B1 | 919 | 859 | -138 | B1 | 997 | |||
16 | B1 | 871 | 814 | -80 | B1 | 894 | |||
17 | B1 | 753 | 704 | -50 | B1 | 754 | |||
18 | B1 | 533 | 498 | -187 | B1 | 685 | |||
19 | B1 | 480 | 448 | -52 | B1 | 500 | |||
20 | B1 | 238 | 222 | -20 | B1 | 242 | |||
21 | B2 | 3296 | 3080 | -11 | B2 | 3091 | |||
22 | B2 | 3273 | 3058 | 0 | B2 | 3058 | |||
23 | B2 | 1685 | 1574 | -29 | B2 | 1603 | |||
24 | B2 | 1516 | 1417 | -43 | B2 | 1460 | |||
25 | B2 | 1472 | 1376 | 53 | B2 | 1323 | |||
26 | B2 | 1348 | 1260 | 24 | B2 | 1236 | |||
27 | B2 | 1207 | 1128 | -29 | B2 | 1157 | |||
28 | B2 | 1112 | 1039 | -27 | B2 | 1066 | |||
29 | B2 | 627 | 585 | -29 | B2 | 614 | |||
30 | B2 | 404 | 378 | -27 | B2 | 405 |
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.