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 | 3266 | 2957 | -14 | A | 2971 | |||
2 | A | 3224 | 2919 | -27 | A | 2946 | |||
3 | A | 3206 | 2903 | -19 | A | 2922 | |||
4 | A | 3179 | 2879 | 17 | A | 2862 | |||
5 | A | 1636 | 1481 | 17 | A | 1464 | |||
6 | A | 1607 | 1455 | 14 | A | 1441 | |||
7 | A | 1486 | 1345 | 24 | A | 1321 | |||
8 | A | 1432 | 1296 | 20 | A | 1276 | |||
9 | A | 1344 | 1217 | 4 | A | 1213 | |||
10 | A | 1265 | 1146 | 15 | A | 1131 | |||
11 | A | 1133 | 1026 | 3 | A | 1023 | |||
12 | A | 1111 | 1006 | 118 | A | 888 | |||
13 | A | 943 | 854 | 25 | A | 829 | |||
14 | A | 892 | 808 | -14 | A | 822 | |||
15 | A | 744 | 674 | -4 | A | 678 | |||
16 | A | 514 | 466 | -6 | A | 472 | |||
17 | A | 295 | 267 | -23 | A | 290 | |||
18 | B | 3267 | 2958 | -4 | B | 2962 | |||
19 | B | 3230 | 2925 | -27 | B | 2952 | |||
20 | B | 3208 | 2905 | -35 | B | 2940 | |||
21 | B | 3177 | 2876 | -56 | B | 2932 | |||
22 | B | 1620 | 1467 | 8 | B | 1459 | |||
23 | B | 1609 | 1457 | 6 | B | 1451 | |||
24 | B | 1462 | 1324 | 19 | B | 1305 | |||
25 | B | 1399 | 1267 | 4 | B | 1263 | |||
26 | B | 1333 | 1207 | 11 | B | 1196 | |||
27 | B | 1161 | 1051 | -74 | B | 1125 | |||
28 | B | 1042 | 944 | -117 | B | 1061 | |||
29 | B | 964 | 873 | -164 | B | 1037 | |||
30 | B | 956 | 866 | -92 | B | 958 | |||
31 | B | 747 | 676 | -8 | B | 684 | |||
32 | B | 553 | 501 | -15 | B | 516 | |||
33 | B | 128 | 116 | 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.