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' | 3235 | 3075 | 9 | A' | 3066 | |||
2 | A' | 3158 | 3001 | 43 | A' | 2958 | |||
3 | A' | 3124 | 2969 | 53 | A' | 2916 | |||
4 | A' | 3094 | 2940 | 38 | A' | 2902 | |||
5 | A' | 3059 | 2907 | 55 | A' | 2852 | |||
6 | A' | 1660 | 1577 | -39 | A' | 1616 | |||
7 | A' | 1544 | 1467 | 0 | A' | 1467 | |||
8 | A' | 1520 | 1444 | -5 | A' | 1449 | |||
9 | A' | 1348 | 1281 | -21 | A' | 1302 | |||
10 | A' | 1261 | 1199 | -85 | A' | 1284 | |||
11 | A' | 1136 | 1079 | -134 | A' | 1213 | |||
12 | A' | 1085 | 1031 | -17 | A' | 1048 | |||
13 | A' | 997 | 948 | -16 | A' | 964 | |||
14 | A' | 936 | 890 | -72 | A' | 962 | |||
15 | A' | 849 | 807 | -97 | A' | 904 | |||
16 | A' | 710 | 675 | -17 | A' | 692 | |||
17 | A' | 595 | 565 | -38 | A' | 603 | |||
18 | A' | 188 | 179 | -75 | A' | 254 | |||
19 | A" | 3211 | 3051 | 12 | A" | 3039 | |||
20 | A" | 3124 | 2969 | 2 | A" | 2967 | |||
21 | A" | 3061 | 2909 | -18 | A" | 2927 | |||
22 | A" | 1525 | 1449 | -18 | A" | 1467 | |||
23 | A" | 1392 | 1323 | -109 | A" | 1432 | |||
24 | A" | 1355 | 1288 | -68 | A" | 1356 | |||
25 | A" | 1318 | 1253 | -49 | A" | 1302 | |||
26 | A" | 1237 | 1176 | -121 | A" | 1297 | |||
27 | A" | 1172 | 1114 | -93 | A" | 1207 | |||
28 | A" | 1065 | 1012 | -101 | A" | 1113 | |||
29 | A" | 945 | 898 | -184 | A" | 1082 | |||
30 | A" | 930 | 884 | -53 | A" | 937 | |||
31 | A" | 912 | 867 | 67 | A" | 800 | |||
32 | A" | 777 | 738 | 36 | A" | 702 | |||
33 | A" | 393 | 374 | -13 | A" | 387 |
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.