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 | 3134 | 31 | A1 | 3103 | |||
2 | A1 | 3242 | 3110 | 29 | A1 | 3081 | |||
3 | A1 | 3211 | 3080 | 85 | A1 | 2995 | |||
4 | A1 | 1642 | 1575 | 19 | A1 | 1556 | |||
5 | A1 | 1431 | 1373 | -3 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1212 | 1162 | -205 | A1 | 1367 | |||
7 | A1 | 1124 | 1079 | -84 | A1 | 1163 | |||
8 | A1 | 999 | 958 | -132 | A1 | 1090 | |||
9 | A1 | 930 | 892 | -80 | A1 | 972 | |||
10 | A1 | 778 | 747 | -249 | A1 | 996 | |||
11 | A1 | 707 | 678 | 22 | A1 | 656 | |||
12 | A2 | 1130 | 1084 | -10 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 934 | 896 | -14 | A2 | 910 | |||
14 | A2 | 909 | 872 | 72 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 801 | 769 | -5 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 552 | 529 | -7 | A2 | 536 | |||
17 | B1 | 3223 | 3091 | 5 | B1 | 3086 | |||
18 | B1 | 1133 | 1087 | -14 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1012 | 970 | 209 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 779 | 747 | 5 | B1 | 742 | |||
21 | B1 | 653 | 627 | -1 | B1 | 628 | |||
22 | B1 | 517 | 496 | -4 | B1 | 500 | |||
23 | B2 | 3242 | 3110 | 25 | B2 | 3085 | |||
24 | B2 | 3212 | 3081 | 10 | B2 | 3071 | |||
25 | B2 | 1350 | 1295 | -20 | B2 | 1315 | |||
26 | B2 | 1283 | 1230 | -11 | B2 | 1241 | |||
27 | B2 | 1225 | 1175 | -9 | B2 | 1184 | |||
28 | B2 | 998 | 957 | -18 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 871 | 836 | -14 | B2 | 850 | |||
30 | B2 | 831 | 798 | -14 | 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.