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' | 3245 | 3081 | 15 | A' | 3066 | |||
2 | A' | 3160 | 3000 | 42 | A' | 2958 | |||
3 | A' | 3127 | 2969 | 53 | A' | 2916 | |||
4 | A' | 3094 | 2938 | 36 | A' | 2902 | |||
5 | A' | 3058 | 2904 | 52 | A' | 2852 | |||
6 | A' | 1657 | 1573 | -43 | A' | 1616 | |||
7 | A' | 1514 | 1437 | -30 | A' | 1467 | |||
8 | A' | 1489 | 1414 | -35 | A' | 1449 | |||
9 | A' | 1329 | 1262 | -40 | A' | 1302 | |||
10 | A' | 1244 | 1181 | -103 | A' | 1284 | |||
11 | A' | 1127 | 1070 | -143 | A' | 1213 | |||
12 | A' | 1074 | 1020 | -28 | A' | 1048 | |||
13 | A' | 992 | 942 | -22 | A' | 964 | |||
14 | A' | 929 | 882 | -80 | A' | 962 | |||
15 | A' | 841 | 799 | -105 | A' | 904 | |||
16 | A' | 717 | 681 | -11 | A' | 692 | |||
17 | A' | 590 | 560 | -43 | A' | 603 | |||
18 | A' | 181 | 172 | -82 | A' | 254 | |||
19 | A" | 3219 | 3056 | 17 | A" | 3039 | |||
20 | A" | 3126 | 2968 | 1 | A" | 2967 | |||
21 | A" | 3062 | 2907 | -20 | A" | 2927 | |||
22 | A" | 1496 | 1420 | -47 | A" | 1467 | |||
23 | A" | 1384 | 1314 | -118 | A" | 1432 | |||
24 | A" | 1332 | 1265 | -91 | A" | 1356 | |||
25 | A" | 1307 | 1241 | -61 | A" | 1302 | |||
26 | A" | 1222 | 1160 | -137 | A" | 1297 | |||
27 | A" | 1153 | 1095 | -112 | A" | 1207 | |||
28 | A" | 1053 | 1000 | -113 | A" | 1113 | |||
29 | A" | 965 | 916 | -166 | A" | 1082 | |||
30 | A" | 934 | 887 | -50 | A" | 937 | |||
31 | A" | 899 | 853 | 53 | A" | 800 | |||
32 | A" | 776 | 737 | 35 | A" | 702 | |||
33 | A" | 395 | 375 | -12 | 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.