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' | 3194 | 3139 | 44 | A' | 3095 | |||
2 | A' | 3186 | 3132 | 37 | A' | 3095 | |||
3 | A' | 3114 | 3061 | 61 | A' | 3000 | |||
4 | A' | 3102 | 3049 | 49 | A' | 3000 | |||
5 | A' | 3093 | 3041 | 41 | A' | 3000 | |||
6 | A' | 3082 | 3029 | 45 | A' | 2984 | |||
7 | A' | 2991 | 2940 | 36 | A' | 2904 | |||
8 | A' | 1656 | 1628 | -10 | A' | 1638 | |||
9 | A' | 1632 | 1604 | -3 | A' | 1607 | |||
10 | A' | 1536 | 1510 | 46 | A' | 1464 | |||
11 | A' | 1480 | 1455 | 35 | A' | 1420 | |||
12 | A' | 1447 | 1423 | 34 | A' | 1389 | |||
13 | A' | 1426 | 1402 | 39 | A' | 1363 | |||
14 | A' | 1343 | 1320 | 7 | A' | 1313 | |||
15 | A' | 1312 | 1290 | -13 | A' | 1303 | |||
16 | A' | 1104 | 1085 | 13 | A' | 1072 | |||
17 | A' | 1034 | 1016 | 4 | A' | 1012 | |||
18 | A' | 951 | 935 | -18 | A' | 953 | |||
19 | A' | 768 | 755 | -15 | A' | 770 | |||
20 | A' | 541 | 531 | 1 | A' | 530 | |||
21 | A' | 433 | 426 | 30 | A' | 396 | |||
22 | A' | 285 | 281 | 85 | A' | 196 | |||
23 | A" | 3046 | 2994 | 45 | A" | 2949 | |||
24 | A" | 1523 | 1497 | 46 | A" | 1451 | |||
25 | A" | 1085 | 1067 | 33 | A" | 1034 | |||
26 | A" | 1005 | 987 | -4 | A" | 991 | |||
27 | A" | 907 | 891 | -16 | A" | 907 | |||
28 | A" | 894 | 879 | -28 | A" | 907 | |||
29 | A" | 769 | 756 | -1 | A" | 757 | |||
30 | A" | 624 | 614 | -1 | A" | 615 | |||
31 | A" | 385 | 378 | 88 | A" | 290 | |||
32 | A" | 202 | 199 | 46 | A" | 153 | |||
33 | A" | 151 | 149 |
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.