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' | 3136 | 3009 | 14 | A' | 2995 | |||
2 | A' | 3106 | 2981 | 13 | A' | 2968 | |||
3 | A' | 3031 | 2908 | -46 | A' | 2954 | |||
4 | A' | 2989 | 2868 | 33 | A' | 2835 | |||
5 | A' | 2973 | 2852 | -17 | A' | 2869 | |||
6 | A' | 1582 | 1518 | 26 | A' | 1492 | |||
7 | A' | 1557 | 1494 | 13 | A' | 1481 | |||
8 | A' | 1553 | 1490 | 17 | A' | 1473 | from solid | ||
9 | A' | 1506 | 1445 | -3 | A' | 1448 | |||
10 | A' | 1474 | 1414 | 18 | A' | 1396 | |||
11 | A' | 1441 | 1382 | 14 | A' | 1368 | |||
12 | A' | 1231 | 1181 | -33 | A' | 1214 | |||
13 | A' | 1136 | 1090 | -45 | A' | 1135 | |||
14 | A' | 1112 | 1067 | -33 | A' | 1100 | |||
15 | A' | 1023 | 982 | -38 | A' | 1020 | |||
16 | A' | 838 | 804 | -54 | A' | 858 | |||
17 | A' | 460 | 442 | -33 | A' | 475 | |||
18 | A' | 281 | 270 | -18 | A' | 288 | |||
19 | A" | 3121 | 2995 | 14 | A" | 2981 | |||
20 | A" | 3046 | 2922 | -13 | A" | 2935 | |||
21 | A" | 3005 | 2884 | -9 | A" | 2893 | |||
22 | A" | 1540 | 1477 | 13 | A" | 1464 | |||
23 | A" | 1539 | 1477 | 21 | A" | 1456 | |||
24 | A" | 1317 | 1264 | -13 | A" | 1277 | |||
25 | A" | 1211 | 1162 | -13 | A" | 1175 | |||
26 | A" | 1164 | 1117 | -31 | A" | 1148 | from solid | ||
27 | A" | 852 | 817 | -1 | A" | 818 | from solid | ||
28 | A" | 254 | 244 | -34 | A" | 278 | from solid | ||
29 | A" | 197 | 189 | -59 | A" | 248 | |||
30 | A" | 106 | 101 | -14 | 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.