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 | 3247 | 3108 | 5 | A1 | 3103 | |||
2 | A1 | 3239 | 3101 | 20 | A1 | 3081 | |||
3 | A1 | 3195 | 3059 | 64 | A1 | 2995 | |||
4 | A1 | 1626 | 1556 | 0 | A1 | 1556 | |||
5 | A1 | 1433 | 1372 | -4 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1204 | 1153 | -214 | A1 | 1367 | |||
7 | A1 | 1123 | 1075 | -88 | A1 | 1163 | |||
8 | A1 | 1000 | 957 | -133 | A1 | 1090 | |||
9 | A1 | 929 | 889 | -83 | A1 | 972 | |||
10 | A1 | 771 | 739 | -257 | A1 | 996 | |||
11 | A1 | 681 | 652 | -4 | A1 | 656 | |||
12 | A2 | 1129 | 1081 | -13 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 911 | 873 | -37 | A2 | 910 | |||
14 | A2 | 851 | 815 | 15 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 808 | 774 | -0 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 541 | 518 | -18 | A2 | 536 | |||
17 | B1 | 3221 | 3083 | -3 | B1 | 3086 | |||
18 | B1 | 1136 | 1087 | -14 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 992 | 950 | 189 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 771 | 738 | -4 | B1 | 742 | |||
21 | B1 | 627 | 601 | -27 | B1 | 628 | |||
22 | B1 | 513 | 491 | -9 | B1 | 500 | |||
23 | B2 | 3221 | 3084 | -1 | B2 | 3085 | |||
24 | B2 | 3195 | 3059 | -12 | B2 | 3071 | |||
25 | B2 | 1358 | 1300 | -15 | B2 | 1315 | |||
26 | B2 | 1293 | 1238 | -3 | B2 | 1241 | |||
27 | B2 | 1235 | 1183 | -1 | B2 | 1184 | |||
28 | B2 | 1001 | 959 | -16 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 868 | 831 | -19 | B2 | 850 | |||
30 | B2 | 832 | 797 | -15 | 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.