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 | 3328 | 3092 | 12 | A | 3080 | A1 | ||
2 | A | 3253 | 3022 | 10 | A | 3012 | A1 | ||
3 | A | 3237 | 3007 | -5 | A | 3012 | A1 | ||
4 | A | 3134 | 2912 | 12 | A | 2900 | A1 | ||
5 | A | 1803 | 1675 | 31 | A | 1644 | A1 | ||
6 | A | 1564 | 1453 | 20 | A | 1433 | A1 | ||
7 | A | 1517 | 1409 | -4 | A | 1413 | A1 | ||
8 | A | 1379 | 1281 | -14 | A | 1295 | A1 | ||
9 | A | 1329 | 1235 | -28 | A | 1263 | A2 | ||
10 | A | 1138 | 1058 | -62 | A | 1120 | A1 | ||
11 | A | 1073 | 997 | 2 | A | 995 | A2 | ||
12 | A | 989 | 919 | 1 | A | 918 | A2 | ||
13 | A | 959 | 891 | 15 | A | 876 | A1 | ||
14 | A | 711 | 661 | 99 | A | 562 | A2 | ||
15 | A | 389 | 361 | -60 | A | 421 | A1 | ||
16 | A | 314 | 292 | 155 | A | 137 | A2 | ||
17 | A | 92 | 85 | -17 | A | 102 | A1 | ||
18 | A | 3328 | 3092 | 12 | B | 3080 | B1 | ||
19 | A | 3251 | 3021 | 9 | B | 3012 | B1 | ||
20 | A | 3237 | 3007 | -5 | B | 3012 | B1 | ||
21 | A | 3178 | 2953 | -29 | B | 2982 | B2 | ||
22 | A | 1793 | 1666 | 26 | B | 1640 | B1 | ||
23 | A | 1524 | 1416 | 3 | B | 1413 | B1 | ||
24 | A | 1394 | 1295 | -19 | B | 1314 | B1 | ||
25 | A | 1368 | 1271 | -9 | B | 1280 | B1 | ||
26 | A | 1232 | 1144 | 84 | B | 1060 | B1 | ||
27 | A | 1076 | 999 | 4 | B | 995 | B1 | ||
28 | A | 1016 | 944 | -51 | B | 995 | B2 | ||
29 | A | 988 | 918 | -2 | B | 920 | B2 | ||
30 | A | 939 | 873 | 113 | B | 760 | B2 | ||
31 | A | 639 | 594 | -127 | B | 721 | B2 | ||
32 | A | 471 | 437 | 16 | B | 421 | B1 | ||
33 | A | 103 | 96 | -235 | 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.