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 | 3166 | 3146 | 66 | A | 3080 | A1 | ||
2 | A | 3078 | 3060 | 48 | A | 3012 | A1 | ||
3 | A | 3067 | 3049 | 37 | A | 3012 | A1 | ||
4 | A | 2947 | 2930 | 30 | A | 2900 | A1 | ||
5 | A | 1662 | 1652 | 8 | A | 1644 | A1 | ||
6 | A | 1399 | 1390 | -43 | A | 1433 | A1 | ||
7 | A | 1379 | 1371 | -42 | A | 1413 | A1 | ||
8 | A | 1269 | 1261 | -34 | A | 1295 | A1 | ||
9 | A | 1208 | 1201 | -62 | A | 1263 | A2 | ||
10 | A | 1044 | 1038 | -82 | A | 1120 | A1 | ||
11 | A | 980 | 974 | -21 | A | 995 | A2 | ||
12 | A | 911 | 905 | -13 | A | 918 | A2 | ||
13 | A | 885 | 880 | 4 | A | 876 | A1 | ||
14 | A | 661 | 657 | 95 | A | 562 | A2 | ||
15 | A | 362 | 360 | -61 | A | 421 | A1 | ||
16 | A | 289 | 288 | 151 | A | 137 | A2 | ||
17 | A | 85 | 85 | -17 | A | 102 | A1 | ||
18 | A | 3165 | 3146 | 66 | B | 3080 | B1 | ||
19 | A | 3077 | 3059 | 47 | B | 3012 | B1 | ||
20 | A | 3067 | 3049 | 37 | B | 3012 | B1 | ||
21 | A | 2998 | 2980 | -2 | B | 2982 | B2 | ||
22 | A | 1646 | 1636 | -4 | B | 1640 | B1 | ||
23 | A | 1389 | 1381 | -32 | B | 1413 | B1 | ||
24 | A | 1274 | 1266 | -48 | B | 1314 | B1 | ||
25 | A | 1234 | 1226 | -54 | B | 1280 | B1 | ||
26 | A | 1128 | 1122 | 62 | B | 1060 | B1 | ||
27 | A | 982 | 976 | -19 | B | 995 | B1 | ||
28 | A | 947 | 941 | -54 | B | 995 | B2 | ||
29 | A | 910 | 905 | -15 | B | 920 | B2 | ||
30 | A | 857 | 851 | 91 | B | 760 | B2 | ||
31 | A | 590 | 587 | -134 | B | 721 | B2 | ||
32 | A | 440 | 437 | 16 | B | 421 | B1 | ||
33 | A | 100 | 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.