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 | 3271 | 3155 | 52 | A1 | 3103 | |||
2 | A1 | 3266 | 3150 | 69 | A1 | 3081 | |||
3 | A1 | 3220 | 3106 | 111 | A1 | 2995 | |||
4 | A1 | 1625 | 1567 | 11 | A1 | 1556 | |||
5 | A1 | 1423 | 1373 | -3 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1194 | 1151 | -216 | A1 | 1367 | |||
7 | A1 | 1116 | 1076 | -87 | A1 | 1163 | |||
8 | A1 | 993 | 958 | -132 | A1 | 1090 | |||
9 | A1 | 925 | 893 | -79 | A1 | 972 | |||
10 | A1 | 768 | 741 | -255 | A1 | 996 | |||
11 | A1 | 687 | 663 | 7 | A1 | 656 | |||
12 | A2 | 1128 | 1088 | -6 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 911 | 879 | -31 | A2 | 910 | |||
14 | A2 | 880 | 848 | 48 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 800 | 771 | -3 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 533 | 514 | -22 | A2 | 536 | |||
17 | B1 | 3248 | 3133 | 47 | B1 | 3086 | |||
18 | B1 | 1133 | 1092 | -9 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 996 | 961 | 200 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 764 | 737 | -5 | B1 | 742 | |||
21 | B1 | 636 | 613 | -15 | B1 | 628 | |||
22 | B1 | 506 | 488 | -12 | B1 | 500 | |||
23 | B2 | 3244 | 3129 | 44 | B2 | 3085 | |||
24 | B2 | 3220 | 3106 | 35 | B2 | 3071 | |||
25 | B2 | 1349 | 1301 | -14 | B2 | 1315 | |||
26 | B2 | 1283 | 1238 | -3 | B2 | 1241 | |||
27 | B2 | 1229 | 1185 | 1 | B2 | 1184 | |||
28 | B2 | 994 | 958 | -17 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 862 | 832 | -18 | B2 | 850 | |||
30 | B2 | 821 | 792 | -20 | 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.