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 | 3193 | 3157 | 54 | A1 | 3103 | |||
2 | A1 | 3154 | 3118 | 37 | A1 | 3081 | |||
3 | A1 | 3131 | 3095 | 100 | A1 | 2995 | |||
4 | A1 | 1573 | 1555 | -1 | A1 | 1556 | |||
5 | A1 | 1380 | 1364 | -12 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1171 | 1158 | -209 | A1 | 1367 | |||
7 | A1 | 1083 | 1071 | -92 | A1 | 1163 | |||
8 | A1 | 967 | 956 | -134 | A1 | 1090 | |||
9 | A1 | 892 | 882 | -90 | A1 | 972 | |||
10 | A1 | 746 | 738 | -258 | A1 | 996 | |||
11 | A1 | 666 | 659 | 3 | A1 | 656 | |||
12 | A2 | 1082 | 1070 | -24 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 883 | 873 | -37 | A2 | 910 | |||
14 | A2 | 855 | 845 | 45 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 758 | 750 | -24 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 528 | 522 | -14 | A2 | 536 | |||
17 | B1 | 3133 | 3097 | 11 | B1 | 3086 | |||
18 | B1 | 1084 | 1072 | -29 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 962 | 951 | 190 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 744 | 736 | -6 | B1 | 742 | |||
21 | B1 | 613 | 606 | -22 | B1 | 628 | |||
22 | B1 | 496 | 491 | -9 | B1 | 500 | |||
23 | B2 | 3169 | 3133 | 48 | B2 | 3085 | |||
24 | B2 | 3135 | 3099 | 28 | B2 | 3071 | |||
25 | B2 | 1300 | 1285 | -30 | B2 | 1315 | |||
26 | B2 | 1234 | 1220 | -21 | B2 | 1241 | |||
27 | B2 | 1179 | 1165 | -19 | B2 | 1184 | |||
28 | B2 | 967 | 956 | -19 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 842 | 832 | -18 | B2 | 850 | |||
30 | B2 | 800 | 791 | -21 | 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.