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 | Ag | 3212 | 3096 | 24 | Ag | 3072 | 1 | ||
2 | Ag | 1609 | 1551 | -23 | Ag | 1574 | 2 | ||
3 | Ag | 1198 | 1155 | -14 | Ag | 1169 | 3 | ||
4 | Ag | 1098 | 1058 | -38 | Ag | 1096 | 4 | ||
5 | Ag | 747 | 720 | -27 | Ag | 747 | 5 | ||
6 | Ag | 326 | 314 | -14 | Ag | 328 | 6 | ||
7 | Au | 951 | 916 | -35 | Au | 951 | 16 | ||
8 | Au | 410 | 395 | -10 | Au | 405 | 17 | ||
9 | B1g | 824 | 794 | -21 | B1g | 815 | 7 | ||
10 | B1u | 3197 | 3081 | 3 | B1u | 3078 | 18 | ||
11 | B1u | 1507 | 1452 | -25 | B1u | 1477 | 19 | ||
12 | B1u | 1096 | 1056 | -34 | B1u | 1090 | 20 | ||
13 | B1u | 1024 | 986 | -29 | B1u | 1015 | 21 | ||
14 | B1u | 539 | 519 | -31 | B1u | 550 | 22 | ||
15 | B2g | 907 | 874 | -60 | B2g | 934 | 8 | ||
16 | B2g | 589 | 568 | -119 | B2g | 687 | 9 | ||
17 | B2g | 289 | 279 | -19 | B2g | 298 | 10 | ||
18 | B2u | 3211 | 3094 | 7 | B2u | 3087 | 23 | ||
19 | B2u | 1420 | 1368 | -26 | B2u | 1394 | 24 | ||
20 | B2u | 1323 | 1275 | 55 | B2u | 1220 | 25 | ||
21 | B2u | 1123 | 1082 | -25 | B2u | 1107 | 26 | ||
22 | B2u | 217 | 209 | -17 | B2u | 226 | 27 | ||
23 | B3g | 3198 | 3082 | 17 | B3g | 3065 | 11 | ||
24 | B3g | 1610 | 1552 | -22 | B3g | 1574 | 12 | ||
25 | B3g | 1321 | 1273 | -17 | B3g | 1290 | 13 | ||
26 | B3g | 632 | 609 | -17 | B3g | 626 | 14 | ||
27 | B3g | 347 | 335 | -15 | B3g | 350 | 15 | ||
28 | B3u | 818 | 788 | -31 | B3u | 819 | 28 | ||
29 | B3u | 479 | 461 | -24 | B3u | 485 | 29 | ||
30 | B3u | 101 | 97 | -25 | B3u | 122 | 30 |
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.