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 | 3143 | 3012 | 41 | A | 2971 | |||
2 | A | 3111 | 2981 | 35 | A | 2946 | |||
3 | A | 3079 | 2951 | 29 | A | 2922 | |||
4 | A | 3062 | 2935 | 73 | A | 2862 | |||
5 | A | 1518 | 1455 | -9 | A | 1464 | |||
6 | A | 1489 | 1427 | -14 | A | 1441 | |||
7 | A | 1369 | 1312 | -9 | A | 1321 | |||
8 | A | 1314 | 1259 | -17 | A | 1276 | |||
9 | A | 1247 | 1195 | -18 | A | 1213 | |||
10 | A | 1165 | 1117 | -14 | A | 1131 | |||
11 | A | 1059 | 1015 | -8 | A | 1023 | |||
12 | A | 1052 | 1008 | 120 | A | 888 | |||
13 | A | 904 | 866 | 37 | A | 829 | |||
14 | A | 839 | 804 | -18 | A | 822 | |||
15 | A | 700 | 671 | -7 | A | 678 | |||
16 | A | 478 | 458 | -14 | A | 472 | |||
17 | A | 291 | 279 | -11 | A | 290 | |||
18 | B | 3144 | 3013 | 51 | B | 2962 | |||
19 | B | 3119 | 2989 | 37 | B | 2952 | |||
20 | B | 3079 | 2951 | 11 | B | 2940 | |||
21 | B | 3062 | 2934 | 2 | B | 2932 | |||
22 | B | 1502 | 1439 | -20 | B | 1459 | |||
23 | B | 1492 | 1430 | -21 | B | 1451 | |||
24 | B | 1343 | 1287 | -18 | B | 1305 | |||
25 | B | 1291 | 1237 | -26 | B | 1263 | |||
26 | B | 1228 | 1177 | -19 | B | 1196 | |||
27 | B | 1082 | 1037 | -88 | B | 1125 | |||
28 | B | 984 | 943 | -118 | B | 1061 | |||
29 | B | 904 | 866 | -171 | B | 1037 | |||
30 | B | 899 | 861 | -97 | B | 958 | |||
31 | B | 693 | 664 | -20 | B | 684 | |||
32 | B | 520 | 498 | -18 | B | 516 | |||
33 | B | 120 | 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.