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 | 3326 | 3128 | 25 | A1 | 3103 | |||
2 | A1 | 3309 | 3112 | 31 | A1 | 3081 | |||
3 | A1 | 3270 | 3076 | 81 | A1 | 2995 | |||
4 | A1 | 1600 | 1505 | -51 | A1 | 1556 | |||
5 | A1 | 1430 | 1345 | -31 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1214 | 1142 | -225 | A1 | 1367 | |||
7 | A1 | 1129 | 1062 | -101 | A1 | 1163 | |||
8 | A1 | 1011 | 951 | -139 | A1 | 1090 | |||
9 | A1 | 924 | 869 | -103 | A1 | 972 | |||
10 | A1 | 782 | 736 | -260 | A1 | 996 | |||
11 | A1 | 677 | 637 | -19 | A1 | 656 | |||
12 | A2 | 1152 | 1084 | -10 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 927 | 872 | -38 | A2 | 910 | |||
14 | A2 | 861 | 810 | 10 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 793 | 746 | -28 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 546 | 513 | -23 | A2 | 536 | |||
17 | B1 | 3291 | 3095 | 9 | B1 | 3086 | |||
18 | B1 | 1142 | 1074 | -27 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1013 | 952 | 191 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 768 | 723 | -19 | B1 | 742 | |||
21 | B1 | 622 | 585 | -43 | B1 | 628 | |||
22 | B1 | 516 | 486 | -14 | B1 | 500 | |||
23 | B2 | 3301 | 3105 | 20 | B2 | 3085 | |||
24 | B2 | 3271 | 3076 | 5 | B2 | 3071 | |||
25 | B2 | 1372 | 1291 | -24 | B2 | 1315 | |||
26 | B2 | 1297 | 1220 | -21 | B2 | 1241 | |||
27 | B2 | 1253 | 1179 | -5 | B2 | 1184 | |||
28 | B2 | 1023 | 962 | -13 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 884 | 831 | -19 | B2 | 850 | |||
30 | B2 | 834 | 785 | -27 | 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.