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 | 3124 | 3013 | 42 | A | 2971 | |||
2 | A | 3085 | 2975 | 29 | A | 2946 | |||
3 | A | 3065 | 2955 | 33 | A | 2922 | |||
4 | A | 3043 | 2934 | 72 | A | 2862 | |||
5 | A | 1515 | 1461 | -3 | A | 1464 | |||
6 | A | 1489 | 1436 | -5 | A | 1441 | |||
7 | A | 1364 | 1315 | -6 | A | 1321 | |||
8 | A | 1310 | 1263 | -13 | A | 1276 | |||
9 | A | 1241 | 1196 | -17 | A | 1213 | |||
10 | A | 1156 | 1115 | -16 | A | 1131 | |||
11 | A | 1049 | 1011 | -12 | A | 1023 | |||
12 | A | 1046 | 1008 | 120 | A | 888 | |||
13 | A | 888 | 856 | 27 | A | 829 | |||
14 | A | 836 | 806 | -16 | A | 822 | |||
15 | A | 679 | 655 | -23 | A | 678 | |||
16 | A | 475 | 458 | -14 | A | 472 | |||
17 | A | 288 | 277 | -13 | A | 290 | |||
18 | B | 3125 | 3013 | 51 | B | 2962 | |||
19 | B | 3094 | 2983 | 31 | B | 2952 | |||
20 | B | 3065 | 2955 | 15 | B | 2940 | |||
21 | B | 3042 | 2933 | 1 | B | 2932 | |||
22 | B | 1501 | 1447 | -12 | B | 1459 | |||
23 | B | 1492 | 1439 | -12 | B | 1451 | |||
24 | B | 1342 | 1294 | -11 | B | 1305 | |||
25 | B | 1289 | 1243 | -20 | B | 1263 | |||
26 | B | 1224 | 1180 | -16 | B | 1196 | |||
27 | B | 1076 | 1037 | -88 | B | 1125 | |||
28 | B | 973 | 938 | -123 | B | 1061 | |||
29 | B | 899 | 867 | -170 | B | 1037 | |||
30 | B | 897 | 865 | -93 | B | 958 | |||
31 | B | 673 | 649 | -35 | B | 684 | |||
32 | B | 520 | 501 | -15 | B | 516 | |||
33 | B | 119 | 115 | B |
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.