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 | 3236 | 3046 | 27 | A1 | 3019 | |||
2 | A1 | 3111 | 2929 | -8 | A1 | 2937 | |||
3 | A1 | 1828 | 1721 | -10 | A1 | 1731 | |||
4 | A1 | 1531 | 1441 | 6 | A1 | 1435 | |||
5 | A1 | 1444 | 1359 | -5 | A1 | 1364 | |||
6 | A1 | 1114 | 1048 | -18 | A1 | 1066 | |||
7 | A1 | 811 | 764 | -13 | A1 | 777 | |||
8 | A1 | 381 | 358 | -27 | A1 | 385 | |||
9 | A2 | 3179 | 2993 | 30 | A2 | 2963 | |||
10 | A2 | 1526 | 1437 | 11 | A2 | 1426 | |||
11 | A2 | 920 | 866 | -11 | A2 | 877 | |||
12 | A2 | 52 | 49 | -28 | A2 | 77 | |||
13 | B1 | 3185 | 2998 | 26 | B1 | 2972 | |||
14 | B1 | 1546 | 1455 | 1 | B1 | 1454 | |||
15 | B1 | 1151 | 1083 | -8 | B1 | 1091 | |||
16 | B1 | 489 | 460 | -24 | B1 | 484 | |||
17 | B1 | 136 | 128 | 3 | B1 | 125 | |||
18 | B2 | 3234 | 3045 | 26 | B2 | 3019 | |||
19 | B2 | 3106 | 2924 | -13 | B2 | 2937 | |||
20 | B2 | 1525 | 1436 | 26 | B2 | 1410 | |||
21 | B2 | 1450 | 1365 | 1 | B2 | 1364 | |||
22 | B2 | 1283 | 1208 | -8 | B2 | 1216 | |||
23 | B2 | 926 | 872 | -19 | B2 | 891 | |||
24 | B2 | 537 | 506 | -24 | B2 | 530 |
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.