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 | A1 | 3089 | 2958 | -1 | A1 | 2959 | |||
2 | A1 | 3048 | 2918 | -12 | A1 | 2930 | |||
3 | A1 | 1581 | 1514 | 41 | A1 | 1473 | |||
4 | A1 | 1529 | 1463 | 2 | A1 | 1461 | |||
5 | A1 | 1413 | 1353 | 11 | A1 | 1342 | |||
6 | A1 | 1074 | 1028 | -106 | A1 | 1134 | |||
7 | A1 | 959 | 918 | -100 | A1 | 1018 | |||
8 | A1 | 832 | 797 | -111 | A1 | 908 | |||
9 | A2 | 3090 | 2958 | -42 | A2 | 3000 | |||
10 | A2 | 1256 | 1203 | -80 | A2 | 1283 | |||
11 | A2 | 1188 | 1137 | -48 | A2 | 1185 | |||
12 | A2 | 854 | 818 | -168 | A2 | 986 | |||
13 | B1 | 3147 | 3013 | 6 | B1 | 3007 | |||
14 | B1 | 3088 | 2956 | 16 | B1 | 2940 | |||
15 | B1 | 1219 | 1167 | -58 | B1 | 1225 | |||
16 | B1 | 1174 | 1124 | -18 | B1 | 1142 | |||
17 | B1 | 776 | 743 | -93 | B1 | 836 | |||
18 | B1 | 38 | 37 | -53 | B1 | 90 | |||
19 | B2 | 3039 | 2910 | -56 | B2 | 2966 | |||
20 | B2 | 1553 | 1487 | -21 | B2 | 1508 | |||
21 | B2 | 1337 | 1280 | -178 | B2 | 1458 | |||
22 | B2 | 1284 | 1229 | -134 | B2 | 1363 | |||
23 | B2 | 1075 | 1029 | -199 | B2 | 1228 | |||
24 | B2 | 968 | 927 | -9 | B2 | 936 |
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.