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 | 3111 | 2971 | 12 | A1 | 2959 | |||
2 | A1 | 3057 | 2918 | -12 | A1 | 2930 | |||
3 | A1 | 1549 | 1479 | 6 | A1 | 1473 | |||
4 | A1 | 1494 | 1427 | -34 | A1 | 1461 | |||
5 | A1 | 1386 | 1323 | -19 | A1 | 1342 | |||
6 | A1 | 1074 | 1025 | -109 | A1 | 1134 | |||
7 | A1 | 959 | 916 | -102 | A1 | 1018 | |||
8 | A1 | 813 | 777 | -131 | A1 | 908 | |||
9 | A2 | 3099 | 2959 | -41 | A2 | 3000 | |||
10 | A2 | 1237 | 1181 | -102 | A2 | 1283 | |||
11 | A2 | 1168 | 1115 | -70 | A2 | 1185 | |||
12 | A2 | 841 | 803 | -183 | A2 | 986 | |||
13 | B1 | 3172 | 3029 | 22 | B1 | 3007 | |||
14 | B1 | 3098 | 2958 | 18 | B1 | 2940 | |||
15 | B1 | 1200 | 1146 | -79 | B1 | 1225 | |||
16 | B1 | 1154 | 1101 | -41 | B1 | 1142 | |||
17 | B1 | 772 | 737 | -99 | B1 | 836 | |||
18 | B1 | 25i | 24i | -113 | B1 | 90 | |||
19 | B2 | 3047 | 2910 | -56 | B2 | 2966 | |||
20 | B2 | 1518 | 1450 | -58 | B2 | 1508 | |||
21 | B2 | 1319 | 1259 | -199 | B2 | 1458 | |||
22 | B2 | 1268 | 1210 | -153 | B2 | 1363 | |||
23 | B2 | 1079 | 1031 | -197 | B2 | 1228 | |||
24 | B2 | 968 | 924 | -12 | 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.