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 | 3255 | 3186 | 83 | A1 | 3103 | |||
2 | A1 | 3240 | 3171 | 90 | A1 | 3081 | |||
3 | A1 | 3202 | 3134 | 139 | A1 | 2995 | |||
4 | A1 | 1594 | 1560 | 4 | A1 | 1556 | |||
5 | A1 | 1405 | 1375 | -1 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1178 | 1153 | -214 | A1 | 1367 | |||
7 | A1 | 1098 | 1075 | -88 | A1 | 1163 | |||
8 | A1 | 979 | 958 | -132 | A1 | 1090 | |||
9 | A1 | 913 | 893 | -79 | A1 | 972 | |||
10 | A1 | 757 | 741 | -255 | A1 | 996 | |||
11 | A1 | 664 | 650 | -6 | A1 | 656 | |||
12 | A2 | 1110 | 1086 | -8 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 906 | 887 | -23 | A2 | 910 | |||
14 | A2 | 852 | 834 | 34 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 788 | 771 | -3 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 529 | 518 | -18 | A2 | 536 | |||
17 | B1 | 3222 | 3154 | 68 | B1 | 3086 | |||
18 | B1 | 1122 | 1098 | -3 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 984 | 963 | 202 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 752 | 736 | -6 | B1 | 742 | |||
21 | B1 | 624 | 611 | -17 | B1 | 628 | |||
22 | B1 | 507 | 496 | -4 | B1 | 500 | |||
23 | B2 | 3229 | 3161 | 76 | B2 | 3085 | |||
24 | B2 | 3202 | 3134 | 63 | B2 | 3071 | |||
25 | B2 | 1339 | 1310 | -5 | B2 | 1315 | |||
26 | B2 | 1270 | 1243 | 2 | B2 | 1241 | |||
27 | B2 | 1213 | 1187 | 3 | B2 | 1184 | |||
28 | B2 | 978 | 958 | -17 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 851 | 833 | -17 | B2 | 850 | |||
30 | B2 | 813 | 796 | -16 | 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.