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 | 3294 | 3006 | -13 | A1 | 3019 | |||
2 | A | 3234 | 2951 | 14 | A1 | 2937 | |||
3 | A | 3163 | 2886 | 1155 | A1 | 1731 | |||
4 | A | 1860 | 1697 | 262 | A1 | 1435 | |||
5 | A | 1610 | 1470 | 106 | A1 | 1364 | |||
6 | A | 1607 | 1466 | 400 | A1 | 1066 | |||
7 | A | 1553 | 1417 | 640 | A1 | 777 | |||
8 | A | 1193 | 1089 | 704 | A1 | 385 | |||
9 | A | 1009 | 921 | -2042 | A2 | 2963 | |||
10 | A | 848 | 774 | -652 | A2 | 1426 | |||
11 | A | 398 | 363 | -514 | A2 | 877 | |||
12 | A | 20 | 18 | -59 | A2 | 77 | |||
13 | B | 3291 | 3003 | 31 | B1 | 2972 | |||
14 | B | 3243 | 2959 | 1505 | B1 | 1454 | |||
15 | B | 3155 | 2879 | 1788 | B1 | 1091 | |||
16 | B | 1625 | 1483 | 999 | B1 | 484 | |||
17 | B | 1607 | 1466 | 1341 | B1 | 125 | |||
18 | B | 1551 | 1415 | -1604 | B2 | 3019 | |||
19 | B | 1373 | 1253 | -1684 | B2 | 2937 | |||
20 | B | 1246 | 1137 | -273 | B2 | 1410 | |||
21 | B | 1013 | 924 | -440 | B2 | 1364 | |||
22 | B | 562 | 513 | -703 | B2 | 1216 | |||
23 | B | 527 | 481 | -410 | B2 | 891 | |||
24 | B | 143 | 130 | -400 | B2 | 530 |
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.