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' | 3054 | 3034 | 39 | A' | 2995 | |||
2 | A' | 3042 | 3023 | 55 | A' | 2968 | |||
3 | A' | 2990 | 2970 | 16 | A' | 2954 | |||
4 | A' | 2899 | 2880 | 45 | A' | 2835 | |||
5 | A' | 2884 | 2866 | -3 | A' | 2869 | |||
6 | A' | 1557 | 1547 | 55 | A' | 1492 | |||
7 | A' | 1540 | 1530 | 49 | A' | 1481 | |||
8 | A' | 1531 | 1521 | 48 | A' | 1473 | from solid | ||
9 | A' | 1466 | 1457 | 9 | A' | 1448 | |||
10 | A' | 1418 | 1409 | 13 | A' | 1396 | |||
11 | A' | 1377 | 1368 | 0 | A' | 1368 | |||
12 | A' | 1174 | 1167 | -47 | A' | 1214 | |||
13 | A' | 1087 | 1080 | -55 | A' | 1135 | |||
14 | A' | 1030 | 1023 | -77 | A' | 1100 | |||
15 | A' | 954 | 947 | -73 | A' | 1020 | |||
16 | A' | 799 | 794 | -64 | A' | 858 | |||
17 | A' | 439 | 436 | -39 | A' | 475 | |||
18 | A' | 266 | 264 | -24 | A' | 288 | |||
19 | A" | 3060 | 3040 | 59 | A" | 2981 | |||
20 | A" | 2923 | 2904 | -31 | A" | 2935 | |||
21 | A" | 2910 | 2891 | -2 | A" | 2893 | |||
22 | A" | 1516 | 1506 | 42 | A" | 1464 | |||
23 | A" | 1508 | 1498 | 42 | A" | 1456 | |||
24 | A" | 1280 | 1272 | -5 | A" | 1277 | |||
25 | A" | 1160 | 1153 | -22 | A" | 1175 | |||
26 | A" | 1114 | 1107 | -41 | A" | 1148 | from solid | ||
27 | A" | 843 | 837 | 19 | A" | 818 | from solid | ||
28 | A" | 256 | 254 | -24 | A" | 278 | from solid | ||
29 | A" | 206 | 205 | -43 | A" | 248 | |||
30 | A" | 109 | 109 | -6 | 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.