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 | 3151 | 2955 | -4 | A1 | 2959 | |||
2 | A1 | 3134 | 2939 | 9 | A1 | 2930 | |||
3 | A1 | 1625 | 1524 | 51 | A1 | 1473 | |||
4 | A1 | 1581 | 1483 | 22 | A1 | 1461 | |||
5 | A1 | 1414 | 1326 | -16 | A1 | 1342 | |||
6 | A1 | 1043 | 978 | -156 | A1 | 1134 | |||
7 | A1 | 894 | 838 | -180 | A1 | 1018 | |||
8 | A1 | 819 | 768 | -140 | A1 | 908 | |||
9 | A2 | 3188 | 2990 | -10 | A2 | 3000 | |||
10 | A2 | 1294 | 1214 | -69 | A2 | 1283 | |||
11 | A2 | 1162 | 1090 | -95 | A2 | 1185 | |||
12 | A2 | 895 | 839 | -147 | A2 | 986 | |||
13 | B1 | 3208 | 3008 | 1 | B1 | 3007 | |||
14 | B1 | 3179 | 2981 | 41 | B1 | 2940 | |||
15 | B1 | 1253 | 1175 | -50 | B1 | 1225 | |||
16 | B1 | 1152 | 1081 | -61 | B1 | 1142 | |||
17 | B1 | 809 | 759 | -77 | B1 | 836 | |||
18 | B1 | 38 | 36 | -54 | B1 | 90 | |||
19 | B2 | 3131 | 2936 | -30 | B2 | 2966 | |||
20 | B2 | 1602 | 1503 | -5 | B2 | 1508 | |||
21 | B2 | 1353 | 1269 | -189 | B2 | 1458 | |||
22 | B2 | 1344 | 1261 | -102 | B2 | 1363 | |||
23 | B2 | 1003 | 940 | -288 | B2 | 1228 | |||
24 | B2 | 957 | 897 | -39 | 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.