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 | 3267 | 3117 | 14 | A1 | 3103 | |||
2 | A1 | 3260 | 3110 | 29 | A1 | 3081 | |||
3 | A1 | 3214 | 3066 | 71 | A1 | 2995 | |||
4 | A1 | 1625 | 1551 | -5 | A1 | 1556 | |||
5 | A1 | 1434 | 1368 | -8 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1204 | 1149 | -218 | A1 | 1367 | |||
7 | A1 | 1121 | 1069 | -94 | A1 | 1163 | |||
8 | A1 | 996 | 951 | -139 | A1 | 1090 | |||
9 | A1 | 929 | 886 | -86 | A1 | 972 | |||
10 | A1 | 774 | 738 | -258 | A1 | 996 | |||
11 | A1 | 687 | 655 | -1 | A1 | 656 | |||
12 | A2 | 1135 | 1083 | -11 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 917 | 875 | -35 | A2 | 910 | |||
14 | A2 | 879 | 839 | 39 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 814 | 776 | 2 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 541 | 516 | -20 | A2 | 536 | |||
17 | B1 | 3242 | 3093 | 7 | B1 | 3086 | |||
18 | B1 | 1142 | 1089 | -12 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1004 | 958 | 197 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 775 | 740 | -2 | B1 | 742 | |||
21 | B1 | 640 | 610 | -18 | B1 | 628 | |||
22 | B1 | 515 | 492 | -8 | B1 | 500 | |||
23 | B2 | 3240 | 3091 | 6 | B2 | 3085 | |||
24 | B2 | 3213 | 3066 | -5 | B2 | 3071 | |||
25 | B2 | 1358 | 1296 | -19 | B2 | 1315 | |||
26 | B2 | 1294 | 1235 | -6 | B2 | 1241 | |||
27 | B2 | 1239 | 1182 | -2 | B2 | 1184 | |||
28 | B2 | 999 | 954 | -21 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 867 | 827 | -23 | B2 | 850 | |||
30 | B2 | 830 | 792 | -20 | B2 | 812 |
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.