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 | 3313 | 3133 | 30 | A1 | 3103 | |||
2 | A1 | 3304 | 3124 | 43 | A1 | 3081 | |||
3 | A1 | 3257 | 3079 | 84 | A1 | 2995 | |||
4 | A1 | 1640 | 1551 | -5 | A1 | 1556 | |||
5 | A1 | 1451 | 1372 | -4 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1220 | 1154 | -213 | A1 | 1367 | |||
7 | A1 | 1139 | 1077 | -86 | A1 | 1163 | |||
8 | A1 | 1010 | 955 | -135 | A1 | 1090 | |||
9 | A1 | 939 | 888 | -84 | A1 | 972 | |||
10 | A1 | 788 | 745 | -251 | A1 | 996 | |||
11 | A1 | 706 | 667 | 11 | A1 | 656 | |||
12 | A2 | 1162 | 1098 | 4 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 939 | 888 | -22 | A2 | 910 | |||
14 | A2 | 883 | 835 | 35 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 814 | 770 | -4 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 544 | 514 | -22 | A2 | 536 | |||
17 | B1 | 3286 | 3107 | 21 | B1 | 3086 | |||
18 | B1 | 1158 | 1095 | -6 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1026 | 970 | 209 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 780 | 737 | -5 | B1 | 742 | |||
21 | B1 | 645 | 610 | -18 | B1 | 628 | |||
22 | B1 | 518 | 490 | -10 | B1 | 500 | |||
23 | B2 | 3288 | 3109 | 24 | B2 | 3085 | |||
24 | B2 | 3257 | 3079 | 8 | B2 | 3071 | |||
25 | B2 | 1381 | 1306 | -9 | B2 | 1315 | |||
26 | B2 | 1314 | 1243 | 2 | B2 | 1241 | |||
27 | B2 | 1262 | 1193 | 9 | B2 | 1184 | |||
28 | B2 | 1018 | 962 | -13 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 879 | 831 | -19 | B2 | 850 | |||
30 | B2 | 838 | 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.