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 | 3039 | 3011 | 52 | A1 | 2959 | |||
2 | A1 | 2987 | 2959 | 29 | A1 | 2930 | |||
3 | A1 | 1549 | 1534 | 61 | A1 | 1473 | |||
4 | A1 | 1484 | 1470 | 9 | A1 | 1461 | |||
5 | A1 | 1321 | 1309 | -33 | A1 | 1342 | |||
6 | A1 | 990 | 981 | -153 | A1 | 1134 | |||
7 | A1 | 841 | 833 | -185 | A1 | 1018 | |||
8 | A1 | 773 | 766 | -142 | A1 | 908 | |||
9 | A2 | 3027 | 3000 | -0 | A2 | 3000 | |||
10 | A2 | 1236 | 1225 | -58 | A2 | 1283 | |||
11 | A2 | 1096 | 1086 | -99 | A2 | 1185 | |||
12 | A2 | 856 | 848 | -138 | A2 | 986 | |||
13 | B1 | 3101 | 3073 | 66 | B1 | 3007 | |||
14 | B1 | 3027 | 3000 | 60 | B1 | 2940 | |||
15 | B1 | 1169 | 1158 | -67 | B1 | 1225 | |||
16 | B1 | 1050 | 1041 | -101 | B1 | 1142 | |||
17 | B1 | 745 | 738 | -98 | B1 | 836 | |||
18 | B1 | 76 | 76 | -14 | B1 | 90 | |||
19 | B2 | 2975 | 2948 | -18 | B2 | 2966 | |||
20 | B2 | 1517 | 1503 | -5 | B2 | 1508 | |||
21 | B2 | 1260 | 1249 | -209 | B2 | 1458 | |||
22 | B2 | 1236 | 1225 | -138 | B2 | 1363 | |||
23 | B2 | 956 | 947 | -281 | B2 | 1228 | |||
24 | B2 | 900 | 892 | -44 | 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.