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 | 3167 | 3047 | 76 | A | 2971 | |||
2 | A | 3106 | 2988 | 42 | A | 2946 | |||
3 | A | 3087 | 2970 | 48 | A | 2922 | |||
4 | A | 3052 | 2936 | 74 | A | 2862 | |||
5 | A | 1546 | 1488 | 24 | A | 1464 | |||
6 | A | 1527 | 1469 | 28 | A | 1441 | |||
7 | A | 1389 | 1337 | 16 | A | 1321 | |||
8 | A | 1326 | 1275 | -1 | A | 1276 | |||
9 | A | 1262 | 1214 | 1 | A | 1213 | |||
10 | A | 1170 | 1126 | -5 | A | 1131 | |||
11 | A | 1076 | 1035 | 12 | A | 1023 | |||
12 | A | 1051 | 1011 | 123 | A | 888 | |||
13 | A | 892 | 859 | 30 | A | 829 | |||
14 | A | 846 | 814 | -8 | A | 822 | |||
15 | A | 643 | 618 | -60 | A | 678 | |||
16 | A | 466 | 448 | -24 | A | 472 | |||
17 | A | 286 | 275 | -15 | A | 290 | |||
18 | B | 3168 | 3047 | 85 | B | 2962 | |||
19 | B | 3109 | 2991 | 39 | B | 2952 | |||
20 | B | 3096 | 2978 | 38 | B | 2940 | |||
21 | B | 3049 | 2933 | 1 | B | 2932 | |||
22 | B | 1536 | 1478 | 19 | B | 1459 | |||
23 | B | 1532 | 1473 | 22 | B | 1451 | |||
24 | B | 1382 | 1329 | 24 | B | 1305 | |||
25 | B | 1314 | 1264 | 1 | B | 1263 | |||
26 | B | 1242 | 1195 | -1 | B | 1196 | |||
27 | B | 1095 | 1053 | -72 | B | 1125 | |||
28 | B | 995 | 957 | -104 | B | 1061 | |||
29 | B | 917 | 882 | -155 | B | 1037 | |||
30 | B | 908 | 874 | -84 | B | 958 | |||
31 | B | 639 | 615 | -69 | B | 684 | |||
32 | B | 519 | 499 | -17 | B | 516 | |||
33 | B | 123 | 119 | 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.