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 | 3598 | 3163 | 66 | A1 | 3097 | |||
2 | A1 | 3510 | 3085 | 70 | A1 | 3015 | |||
3 | A1 | 3498 | 3075 | 45 | A1 | 3030 | |||
4 | A1 | 3441 | 3024 | 9 | A1 | 3015 | |||
5 | A1 | 1839 | 1616 | -6 | A1 | 1622 | |||
6 | A1 | 1785 | 1569 | -1 | A1 | 1570 | |||
7 | A1 | 1562 | 1373 | -19 | A1 | 1392 | |||
8 | A1 | 1437 | 1263 | -51 | A1 | 1314 | |||
9 | A1 | 1365 | 1200 | 18 | A1 | 1182 | |||
10 | A1 | 1168 | 1027 | -56 | A1 | 1083 | |||
11 | A1 | 950 | 835 | -301 | A1 | 1136 | |||
12 | A1 | 405 | 356 | -37 | A1 | 393 | |||
13 | A1 | 169 | 149 | -18 | A1 | 167 | |||
14 | A2 | 1131 | 994 | 16 | A2 | 978 | |||
15 | A2 | 1064 | 935 | 15 | A2 | 920 | |||
16 | A2 | 994 | 874 | -9 | A2 | 883 | |||
17 | A2 | 780 | 685 | -24 | A2 | 709 | |||
18 | A2 | 343 | 302 | -29 | A2 | 331 | |||
19 | A2 | 158 | 139 | -125 | A2 | 264 | |||
20 | B1 | 1121 | 985 | -5 | B1 | 990 | |||
21 | B1 | 994 | 874 | -36 | B1 | 910 | |||
22 | B1 | 891 | 783 | -35 | B1 | 818 | |||
23 | B1 | 636 | 559 | -30 | B1 | 589 | |||
24 | B1 | 99 | 87 | -271 | B1 | 358 | |||
25 | B2 | 3598 | 3163 | 63 | B2 | 3100 | |||
26 | B2 | 3503 | 3078 | -2 | B2 | 3080 | |||
27 | B2 | 3479 | 3058 | 8 | B2 | 3050 | |||
28 | B2 | 3439 | 3023 | -27 | B2 | 3050 | |||
29 | B2 | 1842 | 1619 | 7 | B2 | 1612 | |||
30 | B2 | 1610 | 1415 | -37 | B2 | 1452 | |||
31 | B2 | 1501 | 1319 | -36 | B2 | 1355 | |||
32 | B2 | 1401 | 1231 | -49 | B2 | 1280 | |||
33 | B2 | 1286 | 1130 | -18 | B2 | 1148 | |||
34 | B2 | 1026 | 901 | -49 | B2 | 950 | |||
35 | B2 | 715 | 628 | 149 | B2 | 479 | |||
36 | B2 | 363 | 319 | 76 | B2 | 243 |
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.