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' | 3223 | 3083 | 17 | A' | 3066 | |||
2 | A' | 3126 | 2991 | 33 | A' | 2958 | |||
3 | A' | 3088 | 2955 | 39 | A' | 2916 | |||
4 | A' | 3067 | 2935 | 33 | A' | 2902 | |||
5 | A' | 3027 | 2896 | 44 | A' | 2852 | |||
6 | A' | 1703 | 1629 | 13 | A' | 1616 | |||
7 | A' | 1509 | 1443 | -24 | A' | 1467 | |||
8 | A' | 1482 | 1417 | -32 | A' | 1449 | |||
9 | A' | 1336 | 1278 | -24 | A' | 1302 | |||
10 | A' | 1236 | 1183 | -101 | A' | 1284 | |||
11 | A' | 1131 | 1082 | -131 | A' | 1213 | |||
12 | A' | 1068 | 1022 | -26 | A' | 1048 | |||
13 | A' | 992 | 949 | -15 | A' | 964 | |||
14 | A' | 925 | 885 | -77 | A' | 962 | |||
15 | A' | 830 | 794 | -110 | A' | 904 | |||
16 | A' | 721 | 690 | -2 | A' | 692 | |||
17 | A' | 609 | 582 | -21 | A' | 603 | |||
18 | A' | 153 | 146 | -108 | A' | 254 | |||
19 | A" | 3197 | 3058 | 19 | A" | 3039 | |||
20 | A" | 3081 | 2948 | -19 | A" | 2967 | |||
21 | A" | 3029 | 2898 | -29 | A" | 2927 | |||
22 | A" | 1488 | 1423 | -44 | A" | 1467 | |||
23 | A" | 1386 | 1326 | -106 | A" | 1432 | |||
24 | A" | 1328 | 1270 | -86 | A" | 1356 | |||
25 | A" | 1307 | 1251 | -51 | A" | 1302 | |||
26 | A" | 1234 | 1181 | -116 | A" | 1297 | |||
27 | A" | 1157 | 1107 | -100 | A" | 1207 | |||
28 | A" | 1054 | 1008 | -105 | A" | 1113 | |||
29 | A" | 983 | 940 | -142 | A" | 1082 | |||
30 | A" | 931 | 891 | -46 | A" | 937 | |||
31 | A" | 898 | 859 | 59 | A" | 800 | |||
32 | A" | 787 | 753 | 51 | A" | 702 | |||
33 | A" | 395 | 378 | -9 | 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.