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' | 3241 | 3082 | 16 | A' | 3066 | |||
2 | A' | 3145 | 2991 | 33 | A' | 2958 | |||
3 | A' | 3104 | 2952 | 36 | A' | 2916 | |||
4 | A' | 3084 | 2933 | 31 | A' | 2902 | |||
5 | A' | 3041 | 2892 | 40 | A' | 2852 | |||
6 | A' | 1722 | 1637 | 21 | A' | 1616 | |||
7 | A' | 1534 | 1459 | -8 | A' | 1467 | |||
8 | A' | 1506 | 1433 | -16 | A' | 1449 | |||
9 | A' | 1354 | 1288 | -14 | A' | 1302 | |||
10 | A' | 1246 | 1185 | -99 | A' | 1284 | |||
11 | A' | 1140 | 1084 | -129 | A' | 1213 | |||
12 | A' | 1081 | 1028 | -20 | A' | 1048 | |||
13 | A' | 999 | 950 | -14 | A' | 964 | |||
14 | A' | 931 | 885 | -77 | A' | 962 | |||
15 | A' | 836 | 795 | -109 | A' | 904 | |||
16 | A' | 721 | 686 | -6 | A' | 692 | |||
17 | A' | 610 | 580 | -23 | A' | 603 | |||
18 | A' | 150 | 143 | -111 | A' | 254 | |||
19 | A" | 3216 | 3058 | 19 | A" | 3039 | |||
20 | A" | 3096 | 2944 | -23 | A" | 2967 | |||
21 | A" | 3042 | 2893 | -34 | A" | 2927 | |||
22 | A" | 1514 | 1440 | -27 | A" | 1467 | |||
23 | A" | 1403 | 1334 | -98 | A" | 1432 | |||
24 | A" | 1344 | 1278 | -78 | A" | 1356 | |||
25 | A" | 1320 | 1255 | -47 | A" | 1302 | |||
26 | A" | 1247 | 1186 | -111 | A" | 1297 | |||
27 | A" | 1165 | 1107 | -100 | A" | 1207 | |||
28 | A" | 1064 | 1012 | -101 | A" | 1113 | |||
29 | A" | 976 | 928 | -154 | A" | 1082 | |||
30 | A" | 940 | 894 | -43 | A" | 937 | |||
31 | A" | 908 | 864 | 64 | A" | 800 | |||
32 | A" | 785 | 747 | 45 | A" | 702 | |||
33 | A" | 394 | 375 | -12 | 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.