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 | 3317 | 3110 | 30 | A | 3080 | A1 | ||
2 | A | 3233 | 3031 | 19 | A | 3012 | A1 | ||
3 | A | 3220 | 3019 | 7 | A | 3012 | A1 | ||
4 | A | 3100 | 2907 | 7 | A | 2900 | A1 | ||
5 | A | 1769 | 1659 | 15 | A | 1644 | A1 | ||
6 | A | 1538 | 1442 | 9 | A | 1433 | A1 | ||
7 | A | 1502 | 1408 | -5 | A | 1413 | A1 | ||
8 | A | 1355 | 1270 | -25 | A | 1295 | A1 | ||
9 | A | 1300 | 1219 | -44 | A | 1263 | A2 | ||
10 | A | 1115 | 1046 | -74 | A | 1120 | A1 | ||
11 | A | 1041 | 976 | -19 | A | 995 | A2 | ||
12 | A | 949 | 890 | -28 | A | 918 | A2 | ||
13 | A | 939 | 881 | 5 | A | 876 | A1 | ||
14 | A | 686 | 643 | 81 | A | 562 | A2 | ||
15 | A | 378 | 354 | -67 | A | 421 | A1 | ||
16 | A | 302 | 283 | 146 | A | 137 | A2 | ||
17 | A | 87 | 82 | -20 | A | 102 | A1 | ||
18 | A | 3317 | 3110 | 30 | B | 3080 | B1 | ||
19 | A | 3232 | 3031 | 19 | B | 3012 | B1 | ||
20 | A | 3220 | 3019 | 7 | B | 3012 | B1 | ||
21 | A | 3150 | 2953 | -29 | B | 2982 | B2 | ||
22 | A | 1761 | 1651 | 11 | B | 1640 | B1 | ||
23 | A | 1509 | 1414 | 1 | B | 1413 | B1 | ||
24 | A | 1370 | 1285 | -29 | B | 1314 | B1 | ||
25 | A | 1342 | 1259 | -21 | B | 1280 | B1 | ||
26 | A | 1208 | 1133 | 73 | B | 1060 | B1 | ||
27 | A | 1043 | 978 | -17 | B | 995 | B1 | ||
28 | A | 1001 | 938 | -57 | B | 995 | B2 | ||
29 | A | 949 | 889 | -31 | B | 920 | B2 | ||
30 | A | 920 | 862 | 102 | B | 760 | B2 | ||
31 | A | 615 | 577 | -144 | B | 721 | B2 | ||
32 | A | 457 | 429 | 8 | B | 421 | B1 | ||
33 | A | 97 | 91 | -240 | 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.