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' | 3165 | 3018 | 22 | A' | 2996 | |||
2 | A' | 3080 | 2937 | -52 | A' | 2989 | |||
3 | A' | 3075 | 2932 | -22 | A' | 2954 | |||
4 | A' | 2998 | 2858 | -74 | A' | 2932 | |||
5 | A' | 1498 | 1429 | -44 | A' | 1473 | |||
6 | A' | 1432 | 1366 | -99 | A' | 1465 | |||
7 | A' | 1396 | 1331 | -71 | A' | 1402 | |||
8 | A' | 1386 | 1322 | -16 | A' | 1338 | |||
9 | A' | 1316 | 1255 | 72 | A' | 1183 | |||
10 | A' | 1198 | 1142 | -7 | A' | 1149 | |||
11 | A' | 1045 | 997 | 79 | A' | 918 | |||
12 | A' | 1004 | 958 | 141 | A' | 817 | |||
13 | A' | 534 | 509 | 29 | A' | 480 | |||
14 | A' | 389 | 371 | 14 | A' | 357 | |||
15 | A' | 156 | 148 | -114 | A' | 262 | |||
16 | A" | 3165 | 3018 | 22 | A" | 2996 | |||
17 | A" | 3079 | 2936 | -53 | A" | 2989 | |||
18 | A" | 3072 | 2929 | -3 | A" | 2932 | |||
19 | A" | 1419 | 1353 | -95 | A" | 1448 | |||
20 | A" | 1392 | 1327 | -123 | A" | 1450 | |||
21 | A" | 1383 | 1319 | -66 | A" | 1385 | |||
22 | A" | 1354 | 1291 | -54 | A" | 1345 | |||
23 | A" | 1198 | 1143 | 39 | A" | 1104 | |||
24 | A" | 1018 | 971 | 30 | A" | 941 | |||
25 | A" | 969 | 924 | -4 | A" | 928 | |||
26 | A" | 470 | 448 | 33 | A" | 415 | |||
27 | A" | 122 | 116 | -127 | A" | 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.