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 | 3292 | 3136 | 33 | A1 | 3103 | |||
2 | A1 | 3271 | 3116 | 35 | A1 | 3081 | |||
3 | A1 | 3237 | 3083 | 88 | A1 | 2995 | |||
4 | A1 | 1590 | 1515 | -41 | A1 | 1556 | |||
5 | A1 | 1409 | 1342 | -34 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1190 | 1133 | -234 | A1 | 1367 | |||
7 | A1 | 1105 | 1052 | -111 | A1 | 1163 | |||
8 | A1 | 992 | 945 | -145 | A1 | 1090 | |||
9 | A1 | 916 | 872 | -100 | A1 | 972 | |||
10 | A1 | 763 | 727 | -269 | A1 | 996 | |||
11 | A1 | 651 | 620 | -36 | A1 | 656 | |||
12 | A2 | 1115 | 1062 | -32 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 907 | 864 | -46 | A2 | 910 | |||
14 | A2 | 865 | 824 | 24 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 790 | 752 | -22 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 539 | 514 | -22 | A2 | 536 | |||
17 | B1 | 3253 | 3099 | 13 | B1 | 3086 | |||
18 | B1 | 1122 | 1068 | -33 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 987 | 941 | 180 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 759 | 723 | -19 | B1 | 742 | |||
21 | B1 | 623 | 594 | -34 | B1 | 628 | |||
22 | B1 | 513 | 488 | -12 | B1 | 500 | |||
23 | B2 | 3266 | 3111 | 26 | B2 | 3085 | |||
24 | B2 | 3237 | 3084 | 13 | B2 | 3071 | |||
25 | B2 | 1346 | 1282 | -33 | B2 | 1315 | |||
26 | B2 | 1272 | 1212 | -29 | B2 | 1241 | |||
27 | B2 | 1222 | 1164 | -20 | B2 | 1184 | |||
28 | B2 | 994 | 947 | -28 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 864 | 823 | -27 | B2 | 850 | |||
30 | B2 | 820 | 781 | -31 | 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.