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' | 3184 | 3023 | 49 | A' | 2974 | |||
2 | A' | 3179 | 3018 | 65 | A' | 2953 | |||
3 | A' | 3146 | 2987 | 47 | A' | 2940 | |||
4 | A' | 3077 | 2922 | 46 | A' | 2876 | |||
5 | A' | 2965 | 2815 | 58 | A' | 2757 | |||
6 | A' | 1761 | 1672 | -80 | A' | 1752 | |||
7 | A' | 1536 | 1458 | -16 | A' | 1474 | |||
8 | A' | 1532 | 1455 | 6 | A' | 1449 | |||
9 | A' | 1450 | 1376 | -23 | A' | 1399 | |||
10 | A' | 1424 | 1352 | -29 | A' | 1381 | |||
11 | A' | 1335 | 1267 | -62 | A' | 1329 | |||
12 | A' | 1216 | 1154 | -28 | A' | 1182 | |||
13 | A' | 1200 | 1140 | 2 | A' | 1138 | |||
14 | A' | 961 | 912 | -10 | A' | 922 | |||
15 | A' | 863 | 819 | 19 | A' | 800 | |||
16 | A' | 541 | 514 | -118 | A' | 632 | |||
17 | A' | 349 | 331 | -64 | A' | 395 | |||
18 | A' | 331 | 314 | 42 | A' | 272 | |||
19 | A' | 239 | 227 | 15 | A' | 212 | |||
20 | A" | 3182 | 3021 | 31 | A" | 2990 | |||
21 | A" | 3174 | 3014 | 32 | A" | 2982 | |||
22 | A" | 3077 | 2921 | 36 | A" | 2885 | |||
23 | A" | 1520 | 1443 | -24 | A" | 1467 | |||
24 | A" | 1513 | 1437 | -15 | A" | 1452 | |||
25 | A" | 1434 | 1361 | -76 | A" | 1437 | |||
26 | A" | 1368 | 1299 | 9 | A" | 1290 | |||
27 | A" | 1167 | 1108 | -1 | A" | 1109 | |||
28 | A" | 1008 | 957 | -8 | A" | 965 | |||
29 | A" | 962 | 914 | -28 | A" | 942 | |||
30 | A" | 947 | 899 | -34 | A" | 933 | |||
31 | A" | 329 | 312 | -39 | A" | 351 | |||
32 | A" | 216 | 205 | -22 | A" | 227 | |||
33 | A" | 62 | 59 | -16 | A" | 75 |
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.