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' | 3512 | 3101 | 35 | A' | 3066 | |||
2 | A' | 3494 | 3085 | 127 | A' | 2958 | |||
3 | A' | 3448 | 3045 | 129 | A' | 2916 | |||
4 | A' | 3383 | 2987 | 85 | A' | 2902 | |||
5 | A' | 3347 | 2955 | 103 | A' | 2852 | |||
6 | A' | 1866 | 1648 | 32 | A' | 1616 | |||
7 | A' | 1683 | 1486 | 19 | A' | 1467 | |||
8 | A' | 1661 | 1467 | 18 | A' | 1449 | |||
9 | A' | 1472 | 1300 | -2 | A' | 1302 | |||
10 | A' | 1331 | 1175 | -109 | A' | 1284 | |||
11 | A' | 1198 | 1058 | -155 | A' | 1213 | |||
12 | A' | 1153 | 1018 | -30 | A' | 1048 | |||
13 | A' | 1072 | 946 | -18 | A' | 964 | |||
14 | A' | 994 | 878 | -84 | A' | 962 | |||
15 | A' | 853 | 753 | -151 | A' | 904 | |||
16 | A' | 751 | 663 | -29 | A' | 692 | |||
17 | A' | 689 | 608 | 5 | A' | 603 | |||
18 | A' | 68 | 60 | -194 | A' | 254 | |||
19 | A" | 3477 | 3070 | 31 | A" | 3039 | |||
20 | A" | 3447 | 3044 | 77 | A" | 2967 | |||
21 | A" | 3346 | 2955 | 28 | A" | 2927 | |||
22 | A" | 1667 | 1472 | 5 | A" | 1467 | |||
23 | A" | 1506 | 1330 | -102 | A" | 1432 | |||
24 | A" | 1428 | 1261 | -95 | A" | 1356 | |||
25 | A" | 1414 | 1249 | -53 | A" | 1302 | |||
26 | A" | 1358 | 1199 | -98 | A" | 1297 | |||
27 | A" | 1249 | 1103 | -104 | A" | 1207 | |||
28 | A" | 1165 | 1028 | -85 | A" | 1113 | |||
29 | A" | 1039 | 917 | -165 | A" | 1082 | |||
30 | A" | 1004 | 886 | -51 | A" | 937 | |||
31 | A" | 973 | 859 | 59 | A" | 800 | |||
32 | A" | 825 | 728 | 26 | A" | 702 | |||
33 | A" | 390 | 344 | -43 | 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.