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' | 3602 | 3431 | 75 | A' | 3356 | |||
2 | A' | 3162 | 3012 | 37 | A' | 2975 | |||
3 | A' | 3120 | 2972 | 45 | A' | 2927 | |||
4 | A' | 3105 | 2958 | 69 | A' | 2889 | |||
5 | A' | 2961 | 2820 | -4 | A' | 2824 | |||
6 | A' | 1551 | 1477 | -7 | A' | 1484 | |||
7 | A' | 1524 | 1452 | 5 | A' | 1447 | |||
8 | A' | 1401 | 1335 | 43 | A' | 1292 | |||
9 | A' | 1335 | 1271 | -2 | A' | 1273 | |||
10 | A' | 1261 | 1202 | -26 | A' | 1228 | |||
11 | A' | 1242 | 1183 | 2 | A' | 1181 | |||
12 | A' | 1086 | 1034 | 60 | A' | 974 | |||
13 | A' | 1018 | 970 | 50 | A' | 920 | |||
14 | A' | 967 | 921 | 20 | A' | 901 | |||
15 | A' | 918 | 875 | 4 | A' | 871 | |||
16 | A' | 886 | 844 | 12 | A' | 832 | |||
17 | A' | 784 | 747 | -42 | A' | 789 | |||
18 | A' | 589 | 561 | -18 | A' | 579 | |||
19 | A' | 308 | 294 | -5 | A' | 299 | |||
20 | A" | 3142 | 2993 | 26 | A" | 2967 | |||
21 | A" | 3115 | 2967 | 51 | A" | 2916 | |||
22 | A" | 3096 | 2949 | 70 | A" | 2879 | |||
23 | A" | 2959 | 2818 | 0 | A" | 2818 | |||
24 | A" | 1532 | 1459 | 0 | A" | 1459 | |||
25 | A" | 1501 | 1430 | 18 | A" | 1412 | |||
26 | A" | 1448 | 1379 | 38 | A" | 1341 | |||
27 | A" | 1341 | 1277 | 9 | A" | 1268 | |||
28 | A" | 1319 | 1257 | 46 | A" | 1211 | |||
29 | A" | 1259 | 1199 | -4 | A" | 1203 | |||
30 | A" | 1214 | 1156 | -15 | A" | 1171 | |||
31 | A" | 1160 | 1105 | 6 | A" | 1099 | |||
32 | A" | 1127 | 1074 | 51 | A" | 1023 | |||
33 | A" | 949 | 904 | 21 | A" | 883 | |||
34 | A" | 888 | 846 | -2 | A" | 848 | |||
35 | A" | 644 | 614 | 14 | A" | 600 | |||
36 | A" | 99 | 94 | 29 | A" | 65 |
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.