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 | 3276 | 3103 | 0 | A1 | 3103 | |||
2 | A1 | 3265 | 3093 | 12 | A1 | 3081 | |||
3 | A1 | 3223 | 3053 | 58 | A1 | 2995 | |||
4 | A1 | 1636 | 1550 | -6 | A1 | 1556 | |||
5 | A1 | 1433 | 1357 | -19 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1198 | 1134 | -233 | A1 | 1367 | |||
7 | A1 | 1116 | 1057 | -106 | A1 | 1163 | |||
8 | A1 | 991 | 939 | -151 | A1 | 1090 | |||
9 | A1 | 933 | 884 | -88 | A1 | 972 | |||
10 | A1 | 770 | 729 | -267 | A1 | 996 | |||
11 | A1 | 685 | 649 | -7 | A1 | 656 | |||
12 | A2 | 1128 | 1068 | -26 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 922 | 873 | -37 | A2 | 910 | |||
14 | A2 | 885 | 838 | 38 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 812 | 769 | -5 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 538 | 510 | -26 | A2 | 536 | |||
17 | B1 | 3247 | 3076 | -10 | B1 | 3086 | |||
18 | B1 | 1142 | 1082 | -19 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1002 | 949 | 188 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 772 | 731 | -11 | B1 | 742 | |||
21 | B1 | 647 | 613 | -15 | B1 | 628 | |||
22 | B1 | 514 | 487 | -13 | B1 | 500 | |||
23 | B2 | 3249 | 3078 | -7 | B2 | 3085 | |||
24 | B2 | 3222 | 3052 | -19 | B2 | 3071 | |||
25 | B2 | 1358 | 1286 | -29 | B2 | 1315 | |||
26 | B2 | 1294 | 1226 | -15 | B2 | 1241 | |||
27 | B2 | 1231 | 1166 | -18 | B2 | 1184 | |||
28 | B2 | 992 | 939 | -36 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 863 | 817 | -33 | B2 | 850 | |||
30 | B2 | 824 | 781 | -31 | 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.