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 | 3309 | 3148 | 45 | A1 | 3103 | |||
2 | A1 | 3282 | 3123 | 42 | A1 | 3081 | |||
3 | A1 | 3252 | 3094 | 99 | A1 | 2995 | |||
4 | A1 | 1563 | 1487 | -69 | A1 | 1556 | |||
5 | A1 | 1347 | 1281 | -95 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1160 | 1103 | -264 | A1 | 1367 | |||
7 | A1 | 1124 | 1070 | -93 | A1 | 1163 | |||
8 | A1 | 1000 | 951 | -139 | A1 | 1090 | |||
9 | A1 | 898 | 854 | -118 | A1 | 972 | |||
10 | A1 | 826 | 786 | -210 | A1 | 996 | |||
11 | A1 | 695 | 661 | 5 | A1 | 656 | |||
12 | A2 | 1170 | 1113 | 19 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 963 | 916 | 6 | A2 | 910 | |||
14 | A2 | 875 | 832 | 32 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 733 | 697 | -77 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 531 | 505 | -31 | A2 | 536 | |||
17 | B1 | 3288 | 3128 | 42 | B1 | 3086 | |||
18 | B1 | 1148 | 1092 | -9 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1043 | 992 | 231 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 742 | 705 | -37 | B1 | 742 | |||
21 | B1 | 604 | 574 | -54 | B1 | 628 | |||
22 | B1 | 522 | 496 | -4 | B1 | 500 | |||
23 | B2 | 3258 | 3099 | 14 | B2 | 3085 | |||
24 | B2 | 3246 | 3088 | 17 | B2 | 3071 | |||
25 | B2 | 1360 | 1294 | -21 | B2 | 1315 | |||
26 | B2 | 1288 | 1225 | -16 | B2 | 1241 | |||
27 | B2 | 1211 | 1152 | -32 | B2 | 1184 | |||
28 | B2 | 977 | 930 | -45 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 876 | 834 | -16 | B2 | 850 | |||
30 | B2 | 810 | 771 | -41 | 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.