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 | A | 3164 | 3030 | 59 | A | 2971 | |||
2 | A | 3149 | 3015 | 44 | A | 2971 | |||
3 | A | 3147 | 3013 | 42 | A | 2971 | |||
4 | A | 3143 | 3010 | 39 | A | 2971 | |||
5 | A | 3132 | 3000 | 29 | A | 2971 | |||
6 | A | 3125 | 2993 | 22 | A | 2971 | |||
7 | A | 3057 | 2927 | 9 | A | 2918 | |||
8 | A | 3053 | 2924 | 25 | A | 2899 | |||
9 | A | 3051 | 2922 | 55 | A | 2867 | |||
10 | A | 3047 | 2918 | 51 | A | 2867 | |||
11 | A | 1498 | 1435 | -13 | A | 1448 | |||
12 | A | 1487 | 1424 | -24 | A | 1448 | |||
13 | A | 1479 | 1416 | -32 | A | 1448 | |||
14 | A | 1475 | 1412 | -36 | A | 1448 | |||
15 | A | 1471 | 1409 | -39 | A | 1448 | |||
16 | A | 1453 | 1392 | -56 | A | 1448 | |||
17 | A | 1403 | 1344 | -42 | A | 1386 | |||
18 | A | 1387 | 1328 | -36 | A | 1364 | |||
19 | A | 1340 | 1284 | -55 | A | 1339 | |||
20 | A | 1332 | 1276 | -39 | A | 1315 | |||
21 | A | 1264 | 1211 | -33 | A | 1244 | |||
22 | A | 1177 | 1127 | -27 | A | 1154 | |||
23 | A | 1143 | 1094 | -16 | A | 1110 | |||
24 | A | 1066 | 1021 | -37 | A | 1058 | |||
25 | A | 966 | 925 | A | |||||
26 | A | 957 | 916 | -38 | A | 954 | |||
27 | A | 948 | 908 | A | |||||
28 | A | 921 | 882 | -42 | A | 924 | |||
29 | A | 901 | 863 | -19 | A | 882 | |||
30 | A | 748 | 716 | -8 | A | 724 | |||
31 | A | 647 | 620 | -12 | A | 632 | |||
32 | A | 408 | 391 | -36 | A | 427 | |||
33 | A | 337 | 323 | -13 | A | 336 | |||
34 | A | 313 | 300 | A | |||||
35 | A | 244 | 234 | A | |||||
36 | A | 217 | 207 | A | |||||
37 | A | 175 | 168 | -47 | A | 215 | |||
38 | A | 118 | 113 | A | |||||
39 | A | 69 | 66 | A |
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.