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' | 3341 | 3041 | -25 | A' | 3066 | |||
2 | A' | 3222 | 2933 | -25 | A' | 2958 | |||
3 | A' | 3194 | 2907 | -9 | A' | 2916 | |||
4 | A' | 3169 | 2885 | -17 | A' | 2902 | |||
5 | A' | 3141 | 2860 | 8 | A' | 2852 | |||
6 | A' | 1821 | 1657 | 41 | A' | 1616 | |||
7 | A' | 1635 | 1488 | 21 | A' | 1467 | |||
8 | A' | 1605 | 1461 | 12 | A' | 1449 | |||
9 | A' | 1459 | 1328 | 26 | A' | 1302 | |||
10 | A' | 1338 | 1218 | -66 | A' | 1284 | |||
11 | A' | 1220 | 1111 | -102 | A' | 1213 | |||
12 | A' | 1171 | 1066 | 18 | A' | 1048 | |||
13 | A' | 1030 | 937 | -27 | A' | 964 | |||
14 | A' | 959 | 873 | -89 | A' | 962 | |||
15 | A' | 885 | 806 | -98 | A' | 904 | |||
16 | A' | 785 | 715 | 23 | A' | 692 | |||
17 | A' | 661 | 602 | -1 | A' | 603 | |||
18 | A' | 152 | 138 | -116 | A' | 254 | |||
19 | A" | 3312 | 3015 | -24 | A" | 3039 | |||
20 | A" | 3183 | 2898 | -69 | A" | 2967 | |||
21 | A" | 3144 | 2862 | -65 | A" | 2927 | |||
22 | A" | 1614 | 1470 | 3 | A" | 1467 | |||
23 | A" | 1504 | 1369 | -63 | A" | 1432 | |||
24 | A" | 1439 | 1310 | -46 | A" | 1356 | |||
25 | A" | 1428 | 1300 | -2 | A" | 1302 | |||
26 | A" | 1339 | 1219 | -78 | A" | 1297 | |||
27 | A" | 1253 | 1140 | -67 | A" | 1207 | |||
28 | A" | 1108 | 1009 | -104 | A" | 1113 | |||
29 | A" | 1091 | 993 | -89 | A" | 1082 | |||
30 | A" | 980 | 892 | -45 | A" | 937 | |||
31 | A" | 953 | 868 | 68 | A" | 800 | |||
32 | A" | 837 | 762 | 60 | A" | 702 | |||
33 | A" | 424 | 386 | -1 | 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.