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 | 3202 | 3047 | 28 | A1 | 3019 | |||
2 | A | 3141 | 2989 | 52 | A1 | 2937 | |||
3 | A | 3075 | 2926 | 1195 | A1 | 1731 | |||
4 | A | 1857 | 1767 | 332 | A1 | 1435 | |||
5 | A | 1482 | 1410 | 46 | A1 | 1364 | |||
6 | A | 1479 | 1408 | 342 | A1 | 1066 | |||
7 | A | 1395 | 1328 | 551 | A1 | 777 | |||
8 | A | 1088 | 1036 | 651 | A1 | 385 | |||
9 | A | 884 | 841 | -2122 | A2 | 2963 | |||
10 | A | 804 | 765 | -661 | A2 | 1426 | |||
11 | A | 378 | 360 | -517 | A2 | 877 | |||
12 | A | 43 | 41 | -36 | A2 | 77 | |||
13 | B | 3201 | 3046 | 74 | B1 | 2972 | |||
14 | B | 3148 | 2995 | 1541 | B1 | 1454 | |||
15 | B | 3069 | 2920 | 1829 | B1 | 1091 | |||
16 | B | 1503 | 1430 | 946 | B1 | 484 | |||
17 | B | 1472 | 1401 | 1276 | B1 | 125 | |||
18 | B | 1406 | 1337 | -1682 | B2 | 3019 | |||
19 | B | 1252 | 1191 | -1746 | B2 | 2937 | |||
20 | B | 1124 | 1069 | -341 | B2 | 1410 | |||
21 | B | 895 | 851 | -513 | B2 | 1364 | |||
22 | B | 534 | 508 | -708 | B2 | 1216 | |||
23 | B | 490 | 466 | -425 | B2 | 891 | |||
24 | B | 137 | 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.