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 | 3272 | 3123 | 26 | A1 | 3097 | |||
2 | A1 | 3211 | 3066 | 51 | A1 | 3015 | |||
3 | A1 | 3195 | 3050 | 20 | A1 | 3030 | |||
4 | A1 | 3180 | 3036 | 21 | A1 | 3015 | |||
5 | A1 | 1713 | 1635 | 13 | A1 | 1622 | |||
6 | A1 | 1655 | 1580 | 10 | A1 | 1570 | |||
7 | A1 | 1490 | 1423 | 31 | A1 | 1392 | |||
8 | A1 | 1397 | 1334 | 20 | A1 | 1314 | |||
9 | A1 | 1335 | 1274 | 92 | A1 | 1182 | |||
10 | A1 | 1140 | 1089 | 6 | A1 | 1083 | |||
11 | A1 | 909 | 868 | -268 | A1 | 1136 | |||
12 | A1 | 412 | 393 | 0 | A1 | 393 | |||
13 | A1 | 173 | 165 | -2 | A1 | 167 | |||
14 | A2 | 1061 | 1012 | 34 | A2 | 978 | |||
15 | A2 | 1015 | 969 | 49 | A2 | 920 | |||
16 | A2 | 966 | 922 | 39 | A2 | 883 | |||
17 | A2 | 750 | 716 | 7 | A2 | 709 | |||
18 | A2 | 335 | 320 | -11 | A2 | 331 | |||
19 | A2 | 151 | 144 | -120 | A2 | 264 | |||
20 | B1 | 1051 | 1003 | 13 | B1 | 990 | |||
21 | B1 | 973 | 929 | 19 | B1 | 910 | |||
22 | B1 | 860 | 821 | 3 | B1 | 818 | |||
23 | B1 | 611 | 583 | -6 | B1 | 589 | |||
24 | B1 | 103 | 98 | -260 | B1 | 358 | |||
25 | B2 | 3271 | 3122 | 22 | B2 | 3100 | |||
26 | B2 | 3196 | 3051 | -29 | B2 | 3080 | |||
27 | B2 | 3180 | 3036 | -14 | B2 | 3050 | |||
28 | B2 | 3173 | 3029 | -21 | B2 | 3050 | |||
29 | B2 | 1705 | 1628 | 16 | B2 | 1612 | |||
30 | B2 | 1534 | 1464 | 12 | B2 | 1452 | |||
31 | B2 | 1441 | 1375 | 20 | B2 | 1355 | |||
32 | B2 | 1356 | 1295 | 15 | B2 | 1280 | |||
33 | B2 | 1243 | 1187 | 39 | B2 | 1148 | |||
34 | B2 | 995 | 950 | -0 | B2 | 950 | |||
35 | B2 | 715 | 683 | 204 | B2 | 479 | |||
36 | B2 | 364 | 348 | 105 | 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.