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 | 3401 | 3075 | -22 | A1 | 3097 | |||
2 | A1 | 3360 | 3038 | 23 | A1 | 3015 | |||
3 | A1 | 3338 | 3019 | -11 | A1 | 3030 | |||
4 | A1 | 3311 | 2994 | -21 | A1 | 3015 | |||
5 | A1 | 1879 | 1699 | 77 | A1 | 1622 | |||
6 | A1 | 1771 | 1601 | 31 | A1 | 1570 | |||
7 | A1 | 1556 | 1407 | 15 | A1 | 1392 | |||
8 | A1 | 1459 | 1319 | 5 | A1 | 1314 | |||
9 | A1 | 1389 | 1256 | 74 | A1 | 1182 | |||
10 | A1 | 1184 | 1070 | -13 | A1 | 1083 | |||
11 | A1 | 947 | 856 | -280 | A1 | 1136 | |||
12 | A1 | 419 | 379 | -14 | A1 | 393 | |||
13 | A1 | 180 | 162 | -5 | A1 | 167 | |||
14 | A2 | 1140 | 1031 | 53 | A2 | 978 | |||
15 | A2 | 1097 | 992 | 72 | A2 | 920 | |||
16 | A2 | 1064 | 962 | 79 | A2 | 883 | |||
17 | A2 | 787 | 711 | 2 | A2 | 709 | |||
18 | A2 | 368 | 333 | 2 | A2 | 331 | |||
19 | A2 | 84 | 76 | -188 | A2 | 264 | |||
20 | B1 | 1124 | 1016 | 26 | B1 | 990 | |||
21 | B1 | 1070 | 968 | 58 | B1 | 910 | |||
22 | B1 | 922 | 833 | 15 | B1 | 818 | |||
23 | B1 | 652 | 589 | 0 | B1 | 589 | |||
24 | B1 | 91 | 82 | -276 | B1 | 358 | |||
25 | B2 | 3400 | 3074 | -26 | B2 | 3100 | |||
26 | B2 | 3340 | 3020 | -60 | B2 | 3080 | |||
27 | B2 | 3317 | 2999 | -51 | B2 | 3050 | |||
28 | B2 | 3309 | 2992 | -58 | B2 | 3050 | |||
29 | B2 | 1837 | 1661 | 49 | B2 | 1612 | |||
30 | B2 | 1611 | 1457 | 5 | B2 | 1452 | |||
31 | B2 | 1502 | 1358 | 3 | B2 | 1355 | |||
32 | B2 | 1418 | 1283 | 3 | B2 | 1280 | |||
33 | B2 | 1298 | 1174 | 26 | B2 | 1148 | |||
34 | B2 | 1029 | 930 | -20 | B2 | 950 | |||
35 | B2 | 730 | 660 | 181 | B2 | 479 | |||
36 | B2 | 377 | 341 | 98 | 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.