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' | 3273 | 3100 | -6 | A' | 3106 | |||
2 | A' | 3241 | 3070 | 16 | A' | 3054 | |||
3 | A' | 3225 | 3055 | 32 | A' | 3023 | |||
4 | A' | 3166 | 2999 | 29 | A' | 2970 | |||
5 | A' | 3109 | 2945 | 16 | A' | 2929 | |||
6 | A' | 1777 | 1684 | -41 | A' | 1725 | |||
7 | A' | 1533 | 1452 | -6 | A' | 1458 | |||
8 | A' | 1511 | 1431 | -10 | A' | 1441 | |||
9 | A' | 1453 | 1376 | -10 | A' | 1386 | |||
10 | A' | 1423 | 1348 | -4 | A' | 1352 | |||
11 | A' | 1226 | 1161 | -40 | A' | 1201 | |||
12 | A' | 1218 | 1154 | -16 | A' | 1170 | |||
13 | A' | 1141 | 1081 | -15 | A' | 1096 | |||
14 | A' | 1103 | 1045 | 7 | A' | 1038 | |||
15 | A' | 1009 | 955 | -3 | A' | 958 | |||
16 | A' | 919 | 870 | -30 | A' | 900 | |||
17 | A' | 823 | 779 | -29 | A' | 808 | |||
18 | A' | 784 | 743 | -5 | A' | 748 | |||
19 | A' | 602 | 570 | -17 | A' | 587 | |||
20 | A' | 394 | 373 | -12 | A' | 385 | |||
21 | A' | 266 | 252 | 6 | A' | 246 | |||
22 | A" | 3258 | 3086 | -0 | A" | 3086 | |||
23 | A" | 3168 | 3001 | -16 | A" | 3017 | |||
24 | A" | 3165 | 2998 | 32 | A" | 2966 | |||
25 | A" | 1557 | 1475 | -12 | A" | 1487 | |||
26 | A" | 1486 | 1408 | -16 | A" | 1424 | |||
27 | A" | 1234 | 1169 | -7 | A" | 1176 | |||
28 | A" | 1163 | 1102 | -10 | A" | 1112 | |||
29 | A" | 1157 | 1096 | 24 | A" | 1072 | |||
30 | A" | 1111 | 1053 | 25 | A" | 1028 | |||
31 | A" | 922 | 873 | 8 | A" | 865 | |||
32 | A" | 847 | 802 | -20 | A" | 822 | |||
33 | A" | 657 | 622 | 21 | A" | 601 | |||
34 | A" | 273 | 259 | -6 | A" | 265 | |||
35 | A" | 238 | 225 | 100 | A" | 125 | |||
36 | A" | 85 | 81 | 20 | 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.