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' | 174 | 173 | -3483 | A' | 3656 | |||
2 | A' | 442 | 439 | -2554 | A' | 2993 | |||
3 | A' | 586 | 582 | -2397 | A' | 2979 | |||
4 | A' | 732 | 726 | -2242 | A' | 2968 | |||
5 | A' | 880 | 873 | -2070 | A' | 2943 | |||
6 | A' | 957 | 950 | -1925 | A' | 2875 | |||
7 | A' | 1048 | 1039 | -430 | A' | 1469 | |||
8 | A' | 1098 | 1089 | -361 | A' | 1450 | |||
9 | A' | 1170 | 1161 | -232 | A' | 1393 | |||
10 | A' | 1215 | 1205 | -73 | A' | 1278 | |||
11 | A' | 1282 | 1271 | 30 | A' | 1241 | |||
12 | A' | 1379 | 1368 | 248 | A' | 1120 | |||
13 | A' | 1435 | 1423 | 326 | A' | 1097 | |||
14 | A' | 1455 | 1443 | 372 | A' | 1071 | |||
15 | A' | 2967 | 2943 | 1980 | A' | 963 | |||
16 | A' | 2988 | 2963 | 2138 | A' | 825 | |||
17 | A' | 2992 | 2968 | 2218 | A' | 750 | |||
18 | A' | 3030 | 3005 | 2403 | A' | 602 | |||
19 | A' | 3049 | 3024 | 2567 | A' | 457 | |||
20 | A' | 3705 | 3674 | 3504 | A' | 170 | |||
21 | A" | 290 | 288 | -2691 | A" | 2979 | |||
22 | A" | 393 | 390 | -2574 | A" | 2964 | |||
23 | A" | 761 | 755 | -683 | A" | 1438 | |||
24 | A" | 896 | 888 | -323 | A" | 1211 | |||
25 | A" | 912 | 905 | -294 | A" | 1199 | |||
26 | A" | 1010 | 1001 | -159 | A" | 1160 | |||
27 | A" | 1140 | 1131 | 102 | A" | 1029 | |||
28 | A" | 1196 | 1186 | 228 | A" | 958 | |||
29 | A" | 1204 | 1194 | 267 | A" | 927 | |||
30 | A" | 1238 | 1228 | 326 | A" | 902 | |||
31 | A" | 1417 | 1406 | 625 | A" | 781 | |||
32 | A" | 2965 | 2941 | 2561 | A" | 380 | |||
33 | A" | 3030 | 3005 | 2762 | A" | 243 |
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.