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 | 3157 | 3111 | 10 | A1 | 3101 | |||
2 | A1 | 3145 | 3099 | 32 | A1 | 3067 | |||
3 | A1 | 3123 | 3078 | 34 | A1 | 3044 | |||
4 | A1 | 1596 | 1573 | -23 | A1 | 1596 | |||
5 | A1 | 1493 | 1471 | -28 | A1 | 1499 | |||
6 | A1 | 1212 | 1194 | -26 | A1 | 1220 | |||
7 | A1 | 1158 | 1141 | -16 | A1 | 1157 | |||
8 | A1 | 1021 | 1007 | -15 | A1 | 1022 | |||
9 | A1 | 1003 | 988 | -20 | A1 | 1008 | |||
10 | A1 | 806 | 794 | -14 | A1 | 808 | |||
11 | A1 | 517 | 509 | -10 | A1 | 519 | |||
12 | A2 | 902 | 889 | -81 | A2 | 970 | |||
13 | A2 | 792 | 781 | -45 | A2 | 826 | |||
14 | A2 | 402 | 396 | -9 | A2 | 405 | |||
15 | B1 | 905 | 892 | -105 | B1 | 997 | |||
16 | B1 | 847 | 834 | -60 | B1 | 894 | |||
17 | B1 | 727 | 717 | -37 | B1 | 754 | |||
18 | B1 | 560 | 552 | -133 | B1 | 685 | |||
19 | B1 | 475 | 469 | -31 | B1 | 500 | |||
20 | B1 | 224 | 221 | -21 | B1 | 242 | |||
21 | B2 | 3155 | 3110 | 19 | B2 | 3091 | |||
22 | B2 | 3132 | 3086 | 28 | B2 | 3058 | |||
23 | B2 | 1603 | 1579 | -24 | B2 | 1603 | |||
24 | B2 | 1458 | 1437 | -23 | B2 | 1460 | |||
25 | B2 | 1339 | 1320 | -3 | B2 | 1323 | |||
26 | B2 | 1305 | 1287 | 51 | B2 | 1236 | |||
27 | B2 | 1165 | 1148 | -9 | B2 | 1157 | |||
28 | B2 | 1073 | 1058 | -8 | B2 | 1066 | |||
29 | B2 | 617 | 609 | -5 | B2 | 614 | |||
30 | B2 | 402 | 396 | -9 | B2 | 405 |
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.