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 | 3246 | 3100 | 20 | A | 3080 | A1 | ||
2 | A | 3173 | 3031 | 19 | A | 3012 | A1 | ||
3 | A | 3155 | 3013 | 1 | A | 3012 | A1 | ||
4 | A | 3044 | 2907 | 7 | A | 2900 | A1 | ||
5 | A | 1744 | 1666 | 22 | A | 1644 | A1 | ||
6 | A | 1480 | 1414 | -19 | A | 1433 | A1 | ||
7 | A | 1455 | 1390 | -23 | A | 1413 | A1 | ||
8 | A | 1332 | 1272 | -23 | A | 1295 | A1 | ||
9 | A | 1279 | 1222 | -41 | A | 1263 | A2 | ||
10 | A | 1102 | 1052 | -68 | A | 1120 | A1 | ||
11 | A | 1032 | 986 | -9 | A | 995 | A2 | ||
12 | A | 958 | 915 | -3 | A | 918 | A2 | ||
13 | A | 923 | 881 | 5 | A | 876 | A1 | ||
14 | A | 683 | 652 | 90 | A | 562 | A2 | ||
15 | A | 384 | 367 | -54 | A | 421 | A1 | ||
16 | A | 291 | 278 | 141 | A | 137 | A2 | ||
17 | A | 75 | 72 | -30 | A | 102 | A1 | ||
18 | B | 3246 | 3100 | 20 | B | 3080 | B1 | ||
19 | B | 3173 | 3030 | 18 | B | 3012 | B1 | ||
20 | B | 3155 | 3013 | 1 | B | 3012 | B1 | ||
21 | B | 3090 | 2951 | -31 | B | 2982 | B2 | ||
22 | B | 1731 | 1653 | 13 | B | 1640 | B1 | ||
23 | B | 1463 | 1397 | -16 | B | 1413 | B1 | ||
24 | B | 1345 | 1285 | -29 | B | 1314 | B1 | ||
25 | B | 1318 | 1259 | -21 | B | 1280 | B1 | ||
26 | B | 1181 | 1128 | 68 | B | 1060 | B1 | ||
27 | B | 1036 | 990 | -5 | B | 995 | B1 | ||
28 | B | 981 | 937 | -58 | B | 995 | B2 | ||
29 | B | 954 | 911 | -9 | B | 920 | B2 | ||
30 | B | 905 | 864 | 104 | B | 760 | B2 | ||
31 | B | 609 | 582 | -139 | B | 721 | B2 | ||
32 | B | 462 | 441 | 20 | B | 421 | B1 | ||
33 | B | 98 | 93 | -238 | 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.