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' | 3251 | 3066 | -33 | A' | 3099 | |||
2 | A' | 3245 | 3060 | -21 | A' | 3081 | |||
3 | A' | 3236 | 3052 | -29 | A' | 3081 | |||
4 | A' | 3225 | 3042 | -1 | A' | 3043 | |||
5 | A' | 3211 | 3028 | -6 | A' | 3034 | |||
6 | A' | 2979 | 2809 | 3 | A' | 2806 | |||
7 | A' | 1764 | 1664 | -64 | A' | 1728 | |||
8 | A' | 1678 | 1583 | -31 | A' | 1614 | |||
9 | A' | 1661 | 1566 | -37 | A' | 1603 | |||
10 | A' | 1552 | 1464 | -28 | A' | 1492 | |||
11 | A' | 1513 | 1426 | -34 | A' | 1460 | |||
12 | A' | 1481 | 1397 | 10 | A' | 1387 | |||
13 | A' | 1443 | 1361 | 47 | A' | 1314 | |||
14 | A' | 1360 | 1282 | 6 | A' | 1276 | |||
15 | A' | 1260 | 1189 | -13 | A' | 1202 | |||
16 | A' | 1222 | 1153 | -15 | A' | 1168 | |||
17 | A' | 1217 | 1148 | -10 | A' | 1158 | |||
18 | A' | 1125 | 1061 | -13 | A' | 1074 | |||
19 | A' | 1064 | 1003 | -23 | A' | 1026 | |||
20 | A' | 1022 | 963 | -33 | A' | 996 | |||
21 | A' | 850 | 802 | -23 | A' | 825 | |||
22 | A' | 663 | 625 | -24 | A' | 649 | |||
23 | A' | 629 | 593 | -24 | A' | 617 | |||
24 | A' | 445 | 419 | -18 | A' | 437 | |||
25 | A' | 225 | 212 | -12 | A' | 224 | |||
26 | A" | 1009 | 952 | -51 | A" | 1003 | |||
27 | A" | 908 | 856 | -140 | A" | 996 | |||
28 | A" | 900 | 849 | -129 | A" | 978 | |||
29 | A" | 879 | 829 | -89 | A" | 918 | |||
30 | A" | 841 | 793 | -59 | A" | 852 | |||
31 | A" | 732 | 691 | -49 | A" | 740 | |||
32 | A" | 507 | 478 | -210 | A" | 688 | |||
33 | A" | 439 | 414 | -36 | A" | 450 | |||
34 | A" | 398 | 375 | -25 | A" | 400 | |||
35 | A" | 228 | 215 | -2 | A" | 217 | |||
36 | A" | 114 | 107 | -4 | A" | 111 |
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.