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 | 3211 | 3062 | -41 | A1 | 3103 | |||
2 | A1 | 3200 | 3052 | -29 | A1 | 3081 | |||
3 | A1 | 3166 | 3019 | 24 | A1 | 2995 | |||
4 | A1 | 1569 | 1496 | -60 | A1 | 1556 | |||
5 | A1 | 1320 | 1259 | -117 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1143 | 1090 | -277 | A1 | 1367 | |||
7 | A1 | 1100 | 1049 | -114 | A1 | 1163 | |||
8 | A1 | 979 | 934 | -156 | A1 | 1090 | |||
9 | A1 | 879 | 839 | -133 | A1 | 972 | |||
10 | A1 | 777 | 741 | -255 | A1 | 996 | |||
11 | A1 | 700 | 668 | 12 | A1 | 656 | |||
12 | A2 | 1098 | 1047 | -47 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 909 | 866 | -44 | A2 | 910 | |||
14 | A2 | 890 | 849 | 49 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 732 | 698 | -76 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 522 | 498 | -38 | A2 | 536 | |||
17 | B1 | 3176 | 3029 | -57 | B1 | 3086 | |||
18 | B1 | 1086 | 1036 | -65 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 986 | 940 | 179 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 738 | 704 | -38 | B1 | 742 | |||
21 | B1 | 610 | 582 | -46 | B1 | 628 | |||
22 | B1 | 502 | 479 | -21 | B1 | 500 | |||
23 | B2 | 3181 | 3033 | -52 | B2 | 3085 | |||
24 | B2 | 3167 | 3019 | -52 | B2 | 3071 | |||
25 | B2 | 1306 | 1245 | -70 | B2 | 1315 | |||
26 | B2 | 1236 | 1179 | -62 | B2 | 1241 | |||
27 | B2 | 1156 | 1102 | -82 | B2 | 1184 | |||
28 | B2 | 960 | 915 | -60 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 851 | 812 | -38 | B2 | 850 | |||
30 | B2 | 802 | 764 | -48 | 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.