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 | 3205 | 3150 | 47 | A1 | 3103 | |||
2 | A1 | 3166 | 3112 | 31 | A1 | 3081 | |||
3 | A1 | 3146 | 3092 | 97 | A1 | 2995 | |||
4 | A1 | 1575 | 1548 | -8 | A1 | 1556 | |||
5 | A1 | 1389 | 1365 | -11 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1182 | 1162 | -205 | A1 | 1367 | |||
7 | A1 | 1094 | 1075 | -88 | A1 | 1163 | |||
8 | A1 | 970 | 953 | -137 | A1 | 1090 | |||
9 | A1 | 892 | 877 | -95 | A1 | 972 | |||
10 | A1 | 754 | 741 | -255 | A1 | 996 | |||
11 | A1 | 672 | 660 | 4 | A1 | 656 | |||
12 | A2 | 1095 | 1076 | -18 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 888 | 872 | -38 | A2 | 910 | |||
14 | A2 | 858 | 843 | 43 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 767 | 754 | -20 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 531 | 522 | -14 | A2 | 536 | |||
17 | B1 | 3143 | 3089 | 3 | B1 | 3086 | |||
18 | B1 | 1097 | 1078 | -23 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 972 | 955 | 194 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 747 | 735 | -7 | B1 | 742 | |||
21 | B1 | 615 | 604 | -24 | B1 | 628 | |||
22 | B1 | 499 | 490 | -10 | B1 | 500 | |||
23 | B2 | 3180 | 3126 | 41 | B2 | 3085 | |||
24 | B2 | 3151 | 3096 | 25 | B2 | 3071 | |||
25 | B2 | 1310 | 1288 | -27 | B2 | 1315 | |||
26 | B2 | 1246 | 1224 | -17 | B2 | 1241 | |||
27 | B2 | 1189 | 1168 | -16 | B2 | 1184 | |||
28 | B2 | 968 | 952 | -23 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 847 | 832 | -18 | B2 | 850 | |||
30 | B2 | 810 | 796 | -16 | 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.