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 | 3134 | 3006 | 35 | A | 2971 | |||
2 | A | 3102 | 2976 | 30 | A | 2946 | |||
3 | A | 3075 | 2949 | 27 | A | 2922 | |||
4 | A | 3057 | 2933 | 71 | A | 2862 | |||
5 | A | 1510 | 1448 | -16 | A | 1464 | |||
6 | A | 1484 | 1423 | -18 | A | 1441 | |||
7 | A | 1366 | 1311 | -10 | A | 1321 | |||
8 | A | 1310 | 1257 | -19 | A | 1276 | |||
9 | A | 1246 | 1196 | -17 | A | 1213 | |||
10 | A | 1164 | 1116 | -15 | A | 1131 | |||
11 | A | 1062 | 1018 | -5 | A | 1023 | |||
12 | A | 1048 | 1006 | 118 | A | 888 | |||
13 | A | 908 | 871 | 42 | A | 829 | |||
14 | A | 838 | 804 | -18 | A | 822 | |||
15 | A | 707 | 679 | 1 | A | 678 | |||
16 | A | 480 | 461 | -11 | A | 472 | |||
17 | A | 287 | 275 | -15 | A | 290 | |||
18 | B | 3135 | 3008 | 46 | B | 2962 | |||
19 | B | 3110 | 2984 | 32 | B | 2952 | |||
20 | B | 3075 | 2950 | 10 | B | 2940 | |||
21 | B | 3058 | 2934 | 2 | B | 2932 | |||
22 | B | 1495 | 1434 | -25 | B | 1459 | |||
23 | B | 1487 | 1427 | -24 | B | 1451 | |||
24 | B | 1344 | 1289 | -16 | B | 1305 | |||
25 | B | 1291 | 1238 | -25 | B | 1263 | |||
26 | B | 1225 | 1175 | -21 | B | 1196 | |||
27 | B | 1078 | 1034 | -91 | B | 1125 | |||
28 | B | 987 | 946 | -115 | B | 1061 | |||
29 | B | 905 | 868 | -169 | B | 1037 | |||
30 | B | 898 | 861 | -97 | B | 958 | |||
31 | B | 700 | 671 | -13 | B | 684 | |||
32 | B | 521 | 500 | -16 | B | 516 | |||
33 | B | 117 | 113 | 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.