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' | 3248 | 3080 | 14 | A' | 3066 | |||
2 | A' | 3149 | 2987 | 29 | A' | 2958 | |||
3 | A' | 3109 | 2948 | 32 | A' | 2916 | |||
4 | A' | 3090 | 2930 | 28 | A' | 2902 | |||
5 | A' | 3048 | 2891 | 39 | A' | 2852 | |||
6 | A' | 1724 | 1635 | 19 | A' | 1616 | |||
7 | A' | 1541 | 1461 | -6 | A' | 1467 | |||
8 | A' | 1513 | 1434 | -15 | A' | 1449 | |||
9 | A' | 1358 | 1288 | -14 | A' | 1302 | |||
10 | A' | 1250 | 1185 | -99 | A' | 1284 | |||
11 | A' | 1144 | 1085 | -128 | A' | 1213 | |||
12 | A' | 1084 | 1028 | -20 | A' | 1048 | |||
13 | A' | 1000 | 948 | -16 | A' | 964 | |||
14 | A' | 930 | 882 | -80 | A' | 962 | |||
15 | A' | 837 | 793 | -111 | A' | 904 | |||
16 | A' | 723 | 686 | -6 | A' | 692 | |||
17 | A' | 613 | 581 | -22 | A' | 603 | |||
18 | A' | 147 | 140 | -114 | A' | 254 | |||
19 | A" | 3223 | 3056 | 17 | A" | 3039 | |||
20 | A" | 3101 | 2941 | -26 | A" | 2967 | |||
21 | A" | 3049 | 2891 | -36 | A" | 2927 | |||
22 | A" | 1520 | 1442 | -25 | A" | 1467 | |||
23 | A" | 1407 | 1334 | -98 | A" | 1432 | |||
24 | A" | 1347 | 1277 | -79 | A" | 1356 | |||
25 | A" | 1325 | 1256 | -46 | A" | 1302 | |||
26 | A" | 1250 | 1186 | -111 | A" | 1297 | |||
27 | A" | 1169 | 1108 | -99 | A" | 1207 | |||
28 | A" | 1066 | 1011 | -102 | A" | 1113 | |||
29 | A" | 980 | 929 | -153 | A" | 1082 | |||
30 | A" | 941 | 892 | -45 | A" | 937 | |||
31 | A" | 910 | 863 | 63 | A" | 800 | |||
32 | A" | 786 | 746 | 44 | A" | 702 | |||
33 | A" | 393 | 373 | -14 | 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.