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 | A | 3187 | 3049 | 78 | A | 2971 | |||
2 | A | 3123 | 2988 | 42 | A | 2946 | |||
3 | A | 3110 | 2976 | 54 | A | 2922 | |||
4 | A | 3067 | 2935 | 73 | A | 2862 | |||
5 | A | 1569 | 1501 | 37 | A | 1464 | |||
6 | A | 1551 | 1484 | 43 | A | 1441 | |||
7 | A | 1414 | 1353 | 32 | A | 1321 | |||
8 | A | 1357 | 1299 | 23 | A | 1276 | |||
9 | A | 1284 | 1229 | 16 | A | 1213 | |||
10 | A | 1184 | 1133 | 2 | A | 1131 | |||
11 | A | 1091 | 1044 | 21 | A | 1023 | |||
12 | A | 1074 | 1028 | 140 | A | 888 | |||
13 | A | 901 | 862 | 33 | A | 829 | |||
14 | A | 856 | 819 | -3 | A | 822 | |||
15 | A | 652 | 624 | -54 | A | 678 | |||
16 | A | 463 | 443 | -29 | A | 472 | |||
17 | A | 286 | 274 | -16 | A | 290 | |||
18 | B | 3187 | 3050 | 88 | B | 2962 | |||
19 | B | 3129 | 2994 | 42 | B | 2952 | |||
20 | B | 3115 | 2981 | 41 | B | 2940 | |||
21 | B | 3065 | 2932 | 0 | B | 2932 | |||
22 | B | 1560 | 1493 | 34 | B | 1459 | |||
23 | B | 1556 | 1489 | 38 | B | 1451 | |||
24 | B | 1405 | 1345 | 40 | B | 1305 | |||
25 | B | 1341 | 1283 | 20 | B | 1263 | |||
26 | B | 1261 | 1207 | 11 | B | 1196 | |||
27 | B | 1110 | 1062 | -63 | B | 1125 | |||
28 | B | 1009 | 965 | -96 | B | 1061 | |||
29 | B | 926 | 886 | -151 | B | 1037 | |||
30 | B | 920 | 880 | -78 | B | 958 | |||
31 | B | 650 | 622 | -62 | B | 684 | |||
32 | B | 522 | 500 | -16 | B | 516 | |||
33 | B | 109 | 104 | B |
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.