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 | 3131 | 3021 | 50 | A | 2971 | |||
2 | A | 3098 | 2988 | 42 | A | 2946 | |||
3 | A | 3066 | 2957 | 35 | A | 2922 | |||
4 | A | 3050 | 2942 | 80 | A | 2862 | |||
5 | A | 1487 | 1434 | -30 | A | 1464 | |||
6 | A | 1458 | 1406 | -35 | A | 1441 | |||
7 | A | 1349 | 1301 | -20 | A | 1321 | |||
8 | A | 1288 | 1242 | -34 | A | 1276 | |||
9 | A | 1228 | 1185 | -28 | A | 1213 | |||
10 | A | 1148 | 1107 | -24 | A | 1131 | |||
11 | A | 1053 | 1016 | -7 | A | 1023 | |||
12 | A | 1033 | 997 | 109 | A | 888 | |||
13 | A | 903 | 871 | 42 | A | 829 | |||
14 | A | 827 | 798 | -24 | A | 822 | |||
15 | A | 694 | 669 | -9 | A | 678 | |||
16 | A | 475 | 458 | -14 | A | 472 | |||
17 | A | 284 | 274 | -16 | A | 290 | |||
18 | B | 3133 | 3022 | 60 | B | 2962 | |||
19 | B | 3108 | 2998 | 46 | B | 2952 | |||
20 | B | 3066 | 2957 | 17 | B | 2940 | |||
21 | B | 3050 | 2942 | 10 | B | 2932 | |||
22 | B | 1468 | 1416 | -43 | B | 1459 | |||
23 | B | 1462 | 1410 | -41 | B | 1451 | |||
24 | B | 1321 | 1275 | -30 | B | 1305 | |||
25 | B | 1268 | 1223 | -40 | B | 1263 | |||
26 | B | 1205 | 1162 | -34 | B | 1196 | |||
27 | B | 1064 | 1026 | -99 | B | 1125 | |||
28 | B | 979 | 945 | -116 | B | 1061 | |||
29 | B | 894 | 862 | -175 | B | 1037 | |||
30 | B | 885 | 853 | -105 | B | 958 | |||
31 | B | 686 | 661 | -23 | B | 684 | |||
32 | B | 518 | 499 | -17 | B | 516 | |||
33 | B | 118 | 114 | 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.