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 | 3208 | 3078 | -3 | A1 | 3081 | |||
2 | A1 | 3196 | 3066 | 15 | A1 | 3051 | |||
3 | A1 | 3179 | 3050 | 17 | A1 | 3033 | |||
4 | A1 | 2280 | 2187 | -55 | A1 | 2242 | |||
5 | A1 | 1664 | 1596 | -6 | A1 | 1602 | |||
6 | A1 | 1539 | 1477 | -19 | A1 | 1496 | |||
7 | A1 | 1224 | 1175 | -18 | A1 | 1193 | |||
8 | A1 | 1215 | 1166 | -13 | A1 | 1179 | |||
9 | A1 | 1054 | 1011 | -18 | A1 | 1029 | |||
10 | A1 | 1015 | 974 | -28 | A1 | 1002 | |||
11 | A1 | 768 | 737 | -25 | A1 | 762 | |||
12 | A1 | 461 | 443 | -19 | A1 | 462 | |||
13 | A2 | 897 | 861 | -114 | A2 | 975 | |||
14 | A2 | 826 | 793 | -52 | A2 | 845 | |||
15 | A2 | 388 | 372 | -27 | A2 | 399 | |||
16 | B1 | 898 | 862 | -128 | B1 | 990 | |||
17 | B1 | 872 | 836 | -86 | B1 | 922 | |||
18 | B1 | 726 | 696 | -60 | B1 | 756 | |||
19 | B1 | 561 | 538 | -150 | B1 | 688 | |||
20 | B1 | 513 | 492 | -50 | B1 | 542 | |||
21 | B1 | 364 | 349 | -23 | B1 | 372 | |||
22 | B1 | 141 | 135 | -6 | B1 | 141 | |||
23 | B2 | 3203 | 3073 | -14 | B2 | 3087 | |||
24 | B2 | 3188 | 3058 | 28 | B2 | 3030 | |||
25 | B2 | 1639 | 1573 | -18 | B2 | 1591 | |||
26 | B2 | 1490 | 1430 | -26 | B2 | 1456 | |||
27 | B2 | 1361 | 1306 | -72 | B2 | 1378 | |||
28 | B2 | 1329 | 1275 | -12 | B2 | 1287 | |||
29 | B2 | 1204 | 1155 | 1 | B2 | 1154 | |||
30 | B2 | 1113 | 1067 | -9 | B2 | 1076 | |||
31 | B2 | 633 | 608 | -12 | B2 | 620 | |||
32 | B2 | 538 | 516 | -33 | B2 | 549 | |||
33 | B2 | 159 | 153 | -14 | B2 | 167 |
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.