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 | 3223 | 3104 | 24 | A | 3080 | A1 | ||
2 | A | 3144 | 3028 | 16 | A | 3012 | A1 | ||
3 | A | 3132 | 3017 | 5 | A | 3012 | A1 | ||
4 | A | 3020 | 2908 | 8 | A | 2900 | A1 | ||
5 | A | 1720 | 1656 | 12 | A | 1644 | A1 | ||
6 | A | 1467 | 1413 | -20 | A | 1433 | A1 | ||
7 | A | 1439 | 1386 | -27 | A | 1413 | A1 | ||
8 | A | 1315 | 1266 | -29 | A | 1295 | A1 | ||
9 | A | 1259 | 1212 | -51 | A | 1263 | A2 | ||
10 | A | 1084 | 1044 | -76 | A | 1120 | A1 | ||
11 | A | 1032 | 994 | -1 | A | 995 | A2 | ||
12 | A | 946 | 912 | -6 | A | 918 | A2 | ||
13 | A | 914 | 880 | 4 | A | 876 | A1 | ||
14 | A | 683 | 658 | 96 | A | 562 | A2 | ||
15 | A | 371 | 358 | -63 | A | 421 | A1 | ||
16 | A | 299 | 288 | 151 | A | 137 | A2 | ||
17 | A | 89 | 85 | -17 | A | 102 | A1 | ||
18 | A | 3223 | 3104 | 24 | B | 3080 | B1 | ||
19 | A | 3143 | 3027 | 15 | B | 3012 | B1 | ||
20 | A | 3132 | 3017 | 5 | B | 3012 | B1 | ||
21 | A | 3064 | 2951 | -31 | B | 2982 | B2 | ||
22 | A | 1704 | 1641 | 1 | B | 1640 | B1 | ||
23 | A | 1443 | 1390 | -23 | B | 1413 | B1 | ||
24 | A | 1324 | 1275 | -39 | B | 1314 | B1 | ||
25 | A | 1296 | 1248 | -32 | B | 1280 | B1 | ||
26 | A | 1168 | 1125 | 65 | B | 1060 | B1 | ||
27 | A | 1035 | 996 | 1 | B | 995 | B1 | ||
28 | A | 972 | 936 | -59 | B | 995 | B2 | ||
29 | A | 945 | 910 | -10 | B | 920 | B2 | ||
30 | A | 892 | 859 | 99 | B | 760 | B2 | ||
31 | A | 616 | 593 | -128 | B | 721 | B2 | ||
32 | A | 451 | 434 | 13 | B | 421 | B1 | ||
33 | A | 104 | 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.