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 | 3170 | 3118 | 38 | A | 3080 | A1 | ||
2 | A | 3089 | 3039 | 27 | A | 3012 | A1 | ||
3 | A | 3080 | 3029 | 17 | A | 3012 | A1 | ||
4 | A | 2954 | 2905 | 5 | A | 2900 | A1 | ||
5 | A | 1686 | 1658 | 14 | A | 1644 | A1 | ||
6 | A | 1449 | 1425 | -8 | A | 1433 | A1 | ||
7 | A | 1421 | 1397 | -16 | A | 1413 | A1 | ||
8 | A | 1290 | 1269 | -26 | A | 1295 | A1 | ||
9 | A | 1235 | 1215 | -48 | A | 1263 | A2 | ||
10 | A | 1060 | 1042 | -78 | A | 1120 | A1 | ||
11 | A | 1000 | 984 | -11 | A | 995 | A2 | ||
12 | A | 897 | 882 | -36 | A | 918 | A2 | ||
13 | A | 893 | 878 | 2 | A | 876 | A1 | ||
14 | A | 663 | 652 | 90 | A | 562 | A2 | ||
15 | A | 361 | 355 | -66 | A | 421 | A1 | ||
16 | A | 291 | 286 | 149 | A | 137 | A2 | ||
17 | A | 85 | 84 | -18 | A | 102 | A1 | ||
18 | B | 3170 | 3118 | 38 | B | 3080 | B1 | ||
19 | B | 3089 | 3038 | 26 | B | 3012 | B1 | ||
20 | B | 3080 | 3029 | 17 | B | 3012 | B1 | ||
21 | B | 2998 | 2949 | -33 | B | 2982 | B2 | ||
22 | B | 1671 | 1643 | 3 | B | 1640 | B1 | ||
23 | B | 1423 | 1399 | -14 | B | 1413 | B1 | ||
24 | B | 1300 | 1278 | -36 | B | 1314 | B1 | ||
25 | B | 1269 | 1248 | -32 | B | 1280 | B1 | ||
26 | B | 1146 | 1127 | 67 | B | 1060 | B1 | ||
27 | B | 1001 | 985 | -10 | B | 995 | B1 | ||
28 | B | 954 | 938 | -57 | B | 995 | B2 | ||
29 | B | 893 | 879 | -41 | B | 920 | B2 | ||
30 | B | 875 | 860 | 100 | B | 760 | B2 | ||
31 | B | 595 | 585 | -136 | B | 721 | B2 | ||
32 | B | 440 | 433 | 12 | B | 421 | B1 | ||
33 | B | 101 | 100 | -231 | 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.