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 | 3259 | 3130 | 27 | A1 | 3103 | |||
2 | A1 | 3228 | 3100 | 19 | A1 | 3081 | |||
3 | A1 | 3201 | 3074 | 79 | A1 | 2995 | |||
4 | A1 | 1640 | 1575 | 19 | A1 | 1556 | |||
5 | A1 | 1426 | 1370 | -6 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1213 | 1165 | -202 | A1 | 1367 | |||
7 | A1 | 1127 | 1082 | -81 | A1 | 1163 | |||
8 | A1 | 995 | 955 | -135 | A1 | 1090 | |||
9 | A1 | 912 | 875 | -97 | A1 | 972 | |||
10 | A1 | 773 | 742 | -254 | A1 | 996 | |||
11 | A1 | 700 | 672 | 16 | A1 | 656 | |||
12 | A2 | 1129 | 1084 | -10 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 917 | 881 | -29 | A2 | 910 | |||
14 | A2 | 888 | 853 | 53 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 779 | 748 | -26 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 544 | 523 | -13 | A2 | 536 | |||
17 | B1 | 3208 | 3081 | -5 | B1 | 3086 | |||
18 | B1 | 1133 | 1088 | -13 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1008 | 968 | 207 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 766 | 735 | -7 | B1 | 742 | |||
21 | B1 | 636 | 611 | -17 | B1 | 628 | |||
22 | B1 | 517 | 496 | -4 | B1 | 500 | |||
23 | B2 | 3235 | 3107 | 22 | B2 | 3085 | |||
24 | B2 | 3204 | 3077 | 6 | B2 | 3071 | |||
25 | B2 | 1357 | 1303 | -12 | B2 | 1315 | |||
26 | B2 | 1287 | 1236 | -5 | B2 | 1241 | |||
27 | B2 | 1224 | 1175 | -9 | B2 | 1184 | |||
28 | B2 | 991 | 952 | -23 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 866 | 831 | -19 | B2 | 850 | |||
30 | B2 | 828 | 795 | -17 | 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.