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 | 3179 | 3056 | 85 | A | 2971 | |||
2 | A | 3122 | 3001 | 55 | A | 2946 | |||
3 | A | 3107 | 2986 | 64 | A | 2922 | |||
4 | A | 3073 | 2954 | 92 | A | 2862 | |||
5 | A | 1546 | 1486 | 22 | A | 1464 | |||
6 | A | 1522 | 1463 | 22 | A | 1441 | |||
7 | A | 1390 | 1336 | 15 | A | 1321 | |||
8 | A | 1320 | 1269 | -7 | A | 1276 | |||
9 | A | 1269 | 1220 | 7 | A | 1213 | |||
10 | A | 1167 | 1121 | -10 | A | 1131 | |||
11 | A | 1064 | 1023 | 0 | A | 1023 | |||
12 | A | 1039 | 999 | 111 | A | 888 | |||
13 | A | 890 | 855 | 26 | A | 829 | |||
14 | A | 837 | 804 | -18 | A | 822 | |||
15 | A | 656 | 631 | -47 | A | 678 | |||
16 | A | 470 | 452 | -20 | A | 472 | |||
17 | A | 300 | 288 | -2 | A | 290 | |||
18 | B | 3180 | 3057 | 95 | B | 2962 | |||
19 | B | 3131 | 3010 | 58 | B | 2952 | |||
20 | B | 3110 | 2989 | 49 | B | 2940 | |||
21 | B | 3070 | 2951 | 19 | B | 2932 | |||
22 | B | 1534 | 1474 | 15 | B | 1459 | |||
23 | B | 1528 | 1468 | 17 | B | 1451 | |||
24 | B | 1374 | 1321 | 16 | B | 1305 | |||
25 | B | 1320 | 1269 | 6 | B | 1263 | |||
26 | B | 1238 | 1190 | -6 | B | 1196 | |||
27 | B | 1113 | 1070 | -55 | B | 1125 | |||
28 | B | 984 | 946 | -115 | B | 1061 | |||
29 | B | 913 | 877 | -160 | B | 1037 | |||
30 | B | 894 | 859 | -99 | B | 958 | |||
31 | B | 647 | 622 | -62 | B | 684 | |||
32 | B | 519 | 499 | -17 | B | 516 | |||
33 | B | 124 | 119 | 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.