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' | 3237 | 3084 | 18 | A' | 3066 | |||
2 | A' | 3145 | 2996 | 38 | A' | 2958 | |||
3 | A' | 3108 | 2961 | 45 | A' | 2916 | |||
4 | A' | 3084 | 2937 | 35 | A' | 2902 | |||
5 | A' | 3047 | 2903 | 51 | A' | 2852 | |||
6 | A' | 1716 | 1635 | 19 | A' | 1616 | |||
7 | A' | 1526 | 1453 | -14 | A' | 1467 | |||
8 | A' | 1495 | 1424 | -25 | A' | 1449 | |||
9 | A' | 1344 | 1280 | -22 | A' | 1302 | |||
10 | A' | 1240 | 1181 | -103 | A' | 1284 | |||
11 | A' | 1129 | 1075 | -138 | A' | 1213 | |||
12 | A' | 1079 | 1028 | -20 | A' | 1048 | |||
13 | A' | 987 | 940 | -24 | A' | 964 | |||
14 | A' | 920 | 876 | -86 | A' | 962 | |||
15 | A' | 838 | 798 | -106 | A' | 904 | |||
16 | A' | 722 | 687 | -5 | A' | 692 | |||
17 | A' | 616 | 587 | -16 | A' | 603 | |||
18 | A' | 163 | 155 | -99 | A' | 254 | |||
19 | A" | 3212 | 3060 | 21 | A" | 3039 | |||
20 | A" | 3104 | 2957 | -10 | A" | 2967 | |||
21 | A" | 3049 | 2904 | -23 | A" | 2927 | |||
22 | A" | 1501 | 1430 | -37 | A" | 1467 | |||
23 | A" | 1387 | 1321 | -111 | A" | 1432 | |||
24 | A" | 1329 | 1266 | -90 | A" | 1356 | |||
25 | A" | 1310 | 1248 | -54 | A" | 1302 | |||
26 | A" | 1235 | 1176 | -121 | A" | 1297 | |||
27 | A" | 1160 | 1105 | -102 | A" | 1207 | |||
28 | A" | 1054 | 1004 | -109 | A" | 1113 | |||
29 | A" | 985 | 939 | -143 | A" | 1082 | |||
30 | A" | 928 | 884 | -53 | A" | 937 | |||
31 | A" | 903 | 860 | 60 | A" | 800 | |||
32 | A" | 782 | 745 | 43 | A" | 702 | |||
33 | A" | 394 | 376 | -11 | 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.