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 | 3239 | 3085 | 13 | Ag | 3072 | 1 | ||
2 | Ag | 1679 | 1599 | 25 | Ag | 1574 | 2 | ||
3 | Ag | 1229 | 1170 | 1 | Ag | 1169 | 3 | ||
4 | Ag | 1145 | 1090 | -6 | Ag | 1096 | 4 | ||
5 | Ag | 774 | 737 | -10 | Ag | 747 | 5 | ||
6 | Ag | 335 | 319 | -9 | Ag | 328 | 6 | ||
7 | Au | 920 | 876 | -75 | Au | 951 | 16 | ||
8 | Au | 411 | 392 | -13 | Au | 405 | 17 | ||
9 | B1g | 827 | 787 | -28 | B1g | 815 | 7 | ||
10 | B1u | 3224 | 3070 | -8 | B1u | 3078 | 18 | ||
11 | B1u | 1551 | 1477 | -0 | B1u | 1477 | 19 | ||
12 | B1u | 1146 | 1091 | 1 | B1u | 1090 | 20 | ||
13 | B1u | 1037 | 987 | -28 | B1u | 1015 | 21 | ||
14 | B1u | 562 | 535 | -15 | B1u | 550 | 22 | ||
15 | B2g | 884 | 842 | -92 | B2g | 934 | 8 | ||
16 | B2g | 563 | 536 | -151 | B2g | 687 | 9 | ||
17 | B2g | 298 | 284 | -14 | B2g | 298 | 10 | ||
18 | B2u | 3238 | 3083 | -4 | B2u | 3087 | 23 | ||
19 | B2u | 1457 | 1387 | -7 | B2u | 1394 | 24 | ||
20 | B2u | 1277 | 1216 | -4 | B2u | 1220 | 25 | ||
21 | B2u | 1151 | 1096 | -11 | B2u | 1107 | 26 | ||
22 | B2u | 224 | 213 | -13 | B2u | 226 | 27 | ||
23 | B3g | 3225 | 3071 | 6 | B3g | 3065 | 11 | ||
24 | B3g | 1663 | 1584 | 10 | B3g | 1574 | 12 | ||
25 | B3g | 1339 | 1275 | -15 | B3g | 1290 | 13 | ||
26 | B3g | 646 | 615 | -11 | B3g | 626 | 14 | ||
27 | B3g | 361 | 344 | -6 | B3g | 350 | 15 | ||
28 | B3u | 808 | 770 | -49 | B3u | 819 | 28 | ||
29 | B3u | 483 | 460 | -25 | B3u | 485 | 29 | ||
30 | B3u | 103 | 98 | -24 | 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.