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' | 3603 | 3178 | 72 | A' | 3106 | |||
2 | A' | 3548 | 3130 | 76 | A' | 3054 | |||
3 | A' | 3511 | 3097 | 74 | A' | 3023 | |||
4 | A' | 3448 | 3042 | 72 | A' | 2970 | |||
5 | A' | 3352 | 2957 | 28 | A' | 2929 | |||
6 | A' | 1889 | 1667 | -58 | A' | 1725 | |||
7 | A' | 1671 | 1474 | 16 | A' | 1458 | |||
8 | A' | 1640 | 1446 | 5 | A' | 1441 | |||
9 | A' | 1544 | 1362 | -24 | A' | 1386 | |||
10 | A' | 1501 | 1324 | -28 | A' | 1352 | |||
11 | A' | 1332 | 1175 | -26 | A' | 1201 | |||
12 | A' | 1249 | 1102 | -68 | A' | 1170 | |||
13 | A' | 1228 | 1083 | -13 | A' | 1096 | |||
14 | A' | 1179 | 1040 | 2 | A' | 1038 | |||
15 | A' | 1072 | 946 | -12 | A' | 958 | |||
16 | A' | 1024 | 903 | 3 | A' | 900 | |||
17 | A' | 852 | 752 | -56 | A' | 808 | |||
18 | A' | 792 | 699 | -49 | A' | 748 | |||
19 | A' | 587 | 518 | -69 | A' | 587 | |||
20 | A' | 366 | 323 | -62 | A' | 385 | |||
21 | A' | 208 | 184 | -62 | A' | 246 | |||
22 | A" | 3597 | 3173 | 87 | A" | 3086 | |||
23 | A" | 3520 | 3105 | 88 | A" | 3017 | |||
24 | A" | 3441 | 3035 | 69 | A" | 2966 | |||
25 | A" | 1672 | 1475 | -12 | A" | 1487 | |||
26 | A" | 1592 | 1405 | -19 | A" | 1424 | |||
27 | A" | 1305 | 1151 | -25 | A" | 1176 | |||
28 | A" | 1245 | 1099 | -13 | A" | 1112 | |||
29 | A" | 1221 | 1077 | 5 | A" | 1072 | |||
30 | A" | 1128 | 995 | -33 | A" | 1028 | |||
31 | A" | 1035 | 913 | 48 | A" | 865 | |||
32 | A" | 904 | 798 | -24 | A" | 822 | |||
33 | A" | 603 | 532 | -69 | A" | 601 | |||
34 | A" | 245 | 217 | -48 | A" | 265 | |||
35 | A" | 153 | 135 | 10 | A" | 125 | |||
36 | A" | 35 | 31 | -30 | A" | 61 |
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.