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 | 3272 | 3106 | 26 | A | 3080 | A1 | ||
2 | A | 3193 | 3030 | 18 | A | 3012 | A1 | ||
3 | A | 3182 | 3021 | 9 | A | 3012 | A1 | ||
4 | A | 3056 | 2901 | 1 | A | 2900 | A1 | ||
5 | A | 1737 | 1649 | 5 | A | 1644 | A1 | ||
6 | A | 1523 | 1446 | 13 | A | 1433 | A1 | ||
7 | A | 1485 | 1410 | -3 | A | 1413 | A1 | ||
8 | A | 1343 | 1275 | -20 | A | 1295 | A1 | ||
9 | A | 1289 | 1223 | -40 | A | 1263 | A2 | ||
10 | A | 1105 | 1049 | -71 | A | 1120 | A1 | ||
11 | A | 1041 | 988 | -7 | A | 995 | A2 | ||
12 | A | 943 | 895 | -23 | A | 918 | A2 | ||
13 | A | 930 | 883 | 7 | A | 876 | A1 | ||
14 | A | 685 | 651 | 89 | A | 562 | A2 | ||
15 | A | 375 | 356 | -65 | A | 421 | A1 | ||
16 | A | 303 | 288 | 151 | A | 137 | A2 | ||
17 | A | 89 | 85 | -17 | A | 102 | A1 | ||
18 | B | 3272 | 3106 | 26 | B | 3080 | B1 | ||
19 | B | 3192 | 3030 | 18 | B | 3012 | B1 | ||
20 | B | 3182 | 3021 | 9 | B | 3012 | B1 | ||
21 | B | 3100 | 2942 | -40 | B | 2982 | B2 | ||
22 | B | 1725 | 1637 | -3 | B | 1640 | B1 | ||
23 | B | 1489 | 1413 | 0 | B | 1413 | B1 | ||
24 | B | 1356 | 1287 | -27 | B | 1314 | B1 | ||
25 | B | 1331 | 1263 | -17 | B | 1280 | B1 | ||
26 | B | 1194 | 1134 | 74 | B | 1060 | B1 | ||
27 | B | 1043 | 990 | -5 | B | 995 | B1 | ||
28 | B | 986 | 935 | -60 | B | 995 | B2 | ||
29 | B | 942 | 894 | -26 | B | 920 | B2 | ||
30 | B | 915 | 868 | 108 | B | 760 | B2 | ||
31 | B | 617 | 586 | -135 | B | 721 | B2 | ||
32 | B | 458 | 435 | 14 | B | 421 | B1 | ||
33 | B | 103 | 97 | -234 | B | 331 | B2 |
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.