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' | 3149 | 3049 | 54 | A' | 2995 | |||
2 | A' | 3129 | 3031 | 63 | A' | 2968 | |||
3 | A' | 3046 | 2950 | -4 | A' | 2954 | |||
4 | A' | 2986 | 2892 | 57 | A' | 2835 | |||
5 | A' | 2974 | 2880 | 11 | A' | 2869 | |||
6 | A' | 1534 | 1485 | -7 | A' | 1492 | |||
7 | A' | 1511 | 1464 | -17 | A' | 1481 | |||
8 | A' | 1504 | 1456 | -17 | A' | 1473 | from solid | ||
9 | A' | 1472 | 1426 | -22 | A' | 1448 | |||
10 | A' | 1429 | 1384 | -12 | A' | 1396 | |||
11 | A' | 1403 | 1358 | -10 | A' | 1368 | |||
12 | A' | 1203 | 1165 | -49 | A' | 1214 | |||
13 | A' | 1113 | 1078 | -57 | A' | 1135 | |||
14 | A' | 1100 | 1066 | -34 | A' | 1100 | |||
15 | A' | 1009 | 977 | -43 | A' | 1020 | |||
16 | A' | 823 | 797 | -61 | A' | 858 | |||
17 | A' | 442 | 428 | -47 | A' | 475 | |||
18 | A' | 269 | 261 | -27 | A' | 288 | |||
19 | A" | 3144 | 3045 | 64 | A" | 2981 | |||
20 | A" | 3053 | 2956 | 21 | A" | 2935 | |||
21 | A" | 3024 | 2929 | 36 | A" | 2893 | |||
22 | A" | 1492 | 1444 | -20 | A" | 1464 | |||
23 | A" | 1490 | 1443 | -13 | A" | 1456 | |||
24 | A" | 1280 | 1239 | -38 | A" | 1277 | |||
25 | A" | 1172 | 1135 | -40 | A" | 1175 | |||
26 | A" | 1137 | 1101 | -47 | A" | 1148 | from solid | ||
27 | A" | 826 | 800 | -18 | A" | 818 | from solid | ||
28 | A" | 242 | 235 | -43 | A" | 278 | from solid | ||
29 | A" | 195 | 189 | -59 | A" | 248 | |||
30 | A" | 106 | 103 | -12 | 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.