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' | 3221 | 3079 | 13 | A' | 3066 | |||
2 | A' | 3132 | 2994 | 36 | A' | 2958 | |||
3 | A' | 3096 | 2960 | 44 | A' | 2916 | |||
4 | A' | 3073 | 2938 | 36 | A' | 2902 | |||
5 | A' | 3041 | 2907 | 55 | A' | 2852 | |||
6 | A' | 1711 | 1636 | 20 | A' | 1616 | |||
7 | A' | 1522 | 1455 | -12 | A' | 1467 | |||
8 | A' | 1495 | 1429 | -20 | A' | 1449 | |||
9 | A' | 1340 | 1281 | -21 | A' | 1302 | |||
10 | A' | 1241 | 1187 | -97 | A' | 1284 | |||
11 | A' | 1126 | 1077 | -136 | A' | 1213 | |||
12 | A' | 1080 | 1033 | -15 | A' | 1048 | |||
13 | A' | 985 | 941 | -23 | A' | 964 | |||
14 | A' | 920 | 879 | -83 | A' | 962 | |||
15 | A' | 836 | 799 | -105 | A' | 904 | |||
16 | A' | 725 | 693 | 1 | A' | 692 | |||
17 | A' | 622 | 594 | -9 | A' | 603 | |||
18 | A' | 160 | 153 | -101 | A' | 254 | |||
19 | A" | 3195 | 3054 | 15 | A" | 3039 | |||
20 | A" | 3090 | 2954 | -13 | A" | 2967 | |||
21 | A" | 3043 | 2909 | -18 | A" | 2927 | |||
22 | A" | 1500 | 1434 | -33 | A" | 1467 | |||
23 | A" | 1384 | 1323 | -109 | A" | 1432 | |||
24 | A" | 1322 | 1264 | -92 | A" | 1356 | |||
25 | A" | 1313 | 1255 | -47 | A" | 1302 | |||
26 | A" | 1234 | 1180 | -117 | A" | 1297 | |||
27 | A" | 1162 | 1111 | -96 | A" | 1207 | |||
28 | A" | 1052 | 1006 | -107 | A" | 1113 | |||
29 | A" | 998 | 954 | -128 | A" | 1082 | |||
30 | A" | 925 | 884 | -53 | A" | 937 | |||
31 | A" | 903 | 863 | 63 | A" | 800 | |||
32 | A" | 787 | 752 | 50 | A" | 702 | |||
33 | A" | 397 | 379 | -8 | A" | 387 |
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.