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' | 3253 | 3103 | 37 | A' | 3066 | |||
2 | A' | 3145 | 2999 | 41 | A' | 2958 | |||
3 | A' | 3104 | 2961 | 45 | A' | 2916 | |||
4 | A' | 3081 | 2938 | 36 | A' | 2902 | |||
5 | A' | 3041 | 2900 | 48 | A' | 2852 | |||
6 | A' | 1716 | 1637 | 21 | A' | 1616 | |||
7 | A' | 1546 | 1474 | 7 | A' | 1467 | |||
8 | A' | 1525 | 1455 | 6 | A' | 1449 | |||
9 | A' | 1353 | 1290 | -12 | A' | 1302 | |||
10 | A' | 1254 | 1196 | -88 | A' | 1284 | |||
11 | A' | 1159 | 1105 | -108 | A' | 1213 | |||
12 | A' | 1096 | 1045 | -3 | A' | 1048 | |||
13 | A' | 1006 | 959 | -5 | A' | 964 | |||
14 | A' | 929 | 886 | -76 | A' | 962 | |||
15 | A' | 842 | 803 | -101 | A' | 904 | |||
16 | A' | 736 | 702 | 10 | A' | 692 | |||
17 | A' | 628 | 599 | -4 | A' | 603 | |||
18 | A' | 136 | 130 | -124 | A' | 254 | |||
19 | A" | 3223 | 3074 | 35 | A" | 3039 | |||
20 | A" | 3098 | 2954 | -13 | A" | 2967 | |||
21 | A" | 3041 | 2900 | -27 | A" | 2927 | |||
22 | A" | 1530 | 1459 | -8 | A" | 1467 | |||
23 | A" | 1408 | 1342 | -90 | A" | 1432 | |||
24 | A" | 1354 | 1291 | -65 | A" | 1356 | |||
25 | A" | 1338 | 1276 | -26 | A" | 1302 | |||
26 | A" | 1245 | 1187 | -110 | A" | 1297 | |||
27 | A" | 1179 | 1125 | -82 | A" | 1207 | |||
28 | A" | 1079 | 1029 | -84 | A" | 1113 | |||
29 | A" | 1001 | 955 | -127 | A" | 1082 | |||
30 | A" | 946 | 902 | -35 | A" | 937 | |||
31 | A" | 917 | 875 | 75 | A" | 800 | |||
32 | A" | 795 | 759 | 57 | A" | 702 | |||
33 | A" | 395 | 377 | -10 | 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.