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 | A1 | 3276 | 3097 | 13 | A1 | 3084 | |||
2 | A1 | 3265 | 3086 | 32 | A1 | 3054 | |||
3 | A1 | 3243 | 3066 | 35 | A1 | 3031 | |||
4 | A1 | 1677 | 1585 | -1 | A1 | 1586 | |||
5 | A1 | 1549 | 1464 | -19 | A1 | 1483 | |||
6 | A1 | 1224 | 1157 | -17 | A1 | 1174 | |||
7 | A1 | 1141 | 1079 | -13 | A1 | 1092 | |||
8 | A1 | 1059 | 1001 | -24 | A1 | 1025 | |||
9 | A1 | 1021 | 965 | -38 | A1 | 1003 | |||
10 | A1 | 723 | 684 | -22 | A1 | 706 | |||
11 | A1 | 423 | 400 | -16 | A1 | 417 | |||
12 | A2 | 933 | 882 | -79 | A2 | 961 | |||
13 | A2 | 838 | 792 | -40 | A2 | 832 | |||
14 | A2 | 394 | 372 | -31 | A2 | 403 | |||
15 | B1 | 918 | 868 | -113 | B1 | 981 | |||
16 | B1 | 875 | 827 | -75 | B1 | 902 | |||
17 | B1 | 733 | 693 | -47 | B1 | 741 | |||
18 | B1 | 471 | 445 | -239 | B1 | 685 | |||
19 | B1 | 408 | 386 | -81 | B1 | 467 | |||
20 | B1 | 180 | 170 | -28 | B1 | 198 | |||
21 | B2 | 3273 | 3094 | -4 | B2 | 3098 | |||
22 | B2 | 3252 | 3075 | 8 | B2 | 3067 | |||
23 | B2 | 1671 | 1580 | -18 | B2 | 1598 | |||
24 | B2 | 1508 | 1426 | -22 | B2 | 1448 | |||
25 | B2 | 1366 | 1292 | -34 | B2 | 1326 | |||
26 | B2 | 1307 | 1235 | -35 | B2 | 1271 | |||
27 | B2 | 1196 | 1131 | -26 | B2 | 1157 | |||
28 | B2 | 1118 | 1057 | -11 | B2 | 1068 | |||
29 | B2 | 629 | 595 | -20 | B2 | 615 | |||
30 | B2 | 299 | 283 | -12 | B2 | 295 |
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.