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 | 3250 | 3127 | 24 | A1 | 3103 | |||
2 | A1 | 3238 | 3115 | 34 | A1 | 3081 | |||
3 | A1 | 3197 | 3075 | 80 | A1 | 2995 | |||
4 | A1 | 1616 | 1555 | -1 | A1 | 1556 | |||
5 | A1 | 1433 | 1378 | 2 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1211 | 1165 | -202 | A1 | 1367 | |||
7 | A1 | 1127 | 1084 | -79 | A1 | 1163 | |||
8 | A1 | 1002 | 964 | -126 | A1 | 1090 | |||
9 | A1 | 927 | 892 | -80 | A1 | 972 | |||
10 | A1 | 778 | 749 | -247 | A1 | 996 | |||
11 | A1 | 694 | 668 | 12 | A1 | 656 | |||
12 | A2 | 1140 | 1097 | 3 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 921 | 886 | -24 | A2 | 910 | |||
14 | A2 | 830 | 799 | -1 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 797 | 766 | -8 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 536 | 516 | -20 | A2 | 536 | |||
17 | B1 | 3221 | 3099 | 13 | B1 | 3086 | |||
18 | B1 | 1142 | 1099 | -2 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1004 | 966 | 205 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 767 | 738 | -4 | B1 | 742 | |||
21 | B1 | 622 | 599 | -29 | B1 | 628 | |||
22 | B1 | 513 | 494 | -6 | B1 | 500 | |||
23 | B2 | 3226 | 3104 | 19 | B2 | 3085 | |||
24 | B2 | 3197 | 3076 | 5 | B2 | 3071 | |||
25 | B2 | 1364 | 1312 | -3 | B2 | 1315 | |||
26 | B2 | 1296 | 1247 | 6 | B2 | 1241 | |||
27 | B2 | 1245 | 1198 | 14 | B2 | 1184 | |||
28 | B2 | 1007 | 969 | -6 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 871 | 838 | -12 | B2 | 850 | |||
30 | B2 | 832 | 800 | -12 | 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.