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' | 3529 | 3116 | 121 | A' | 2995 | |||
2 | A' | 3472 | 3066 | 98 | A' | 2968 | |||
3 | A' | 3355 | 2963 | 9 | A' | 2954 | |||
4 | A' | 3274 | 2891 | 56 | A' | 2835 | |||
5 | A' | 3260 | 2879 | 10 | A' | 2869 | |||
6 | A' | 1700 | 1501 | 9 | A' | 1492 | |||
7 | A' | 1685 | 1488 | 7 | A' | 1481 | |||
8 | A' | 1678 | 1482 | 9 | A' | 1473 | from solid | ||
9 | A' | 1604 | 1416 | -32 | A' | 1448 | |||
10 | A' | 1575 | 1391 | -5 | A' | 1396 | |||
11 | A' | 1505 | 1329 | -39 | A' | 1368 | |||
12 | A' | 1314 | 1160 | -54 | A' | 1214 | |||
13 | A' | 1243 | 1097 | -38 | A' | 1135 | |||
14 | A' | 1174 | 1037 | -63 | A' | 1100 | |||
15 | A' | 1112 | 982 | -38 | A' | 1020 | |||
16 | A' | 941 | 831 | -27 | A' | 858 | |||
17 | A' | 490 | 433 | -42 | A' | 475 | |||
18 | A' | 298 | 263 | -25 | A' | 288 | |||
19 | A" | 3533 | 3119 | 138 | A" | 2981 | |||
20 | A" | 3402 | 3004 | 69 | A" | 2935 | |||
21 | A" | 3373 | 2979 | 86 | A" | 2893 | |||
22 | A" | 1676 | 1480 | 16 | A" | 1464 | |||
23 | A" | 1656 | 1463 | 7 | A" | 1456 | |||
24 | A" | 1375 | 1214 | -63 | A" | 1277 | |||
25 | A" | 1233 | 1089 | -86 | A" | 1175 | |||
26 | A" | 1196 | 1056 | -92 | A" | 1148 | from solid | ||
27 | A" | 880 | 777 | -41 | A" | 818 | from solid | ||
28 | A" | 263 | 232 | -46 | A" | 278 | from solid | ||
29 | A" | 197 | 174 | -74 | A" | 248 | |||
30 | A" | 127 | 112 | -3 | A" | 115 |
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.