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 | 3255 | 3101 | 29 | Ag | 3072 | 1 | ||
2 | Ag | 1665 | 1586 | 12 | Ag | 1574 | 2 | ||
3 | Ag | 1196 | 1139 | -30 | Ag | 1169 | 3 | ||
4 | Ag | 1135 | 1081 | -15 | Ag | 1096 | 4 | ||
5 | Ag | 768 | 731 | -16 | Ag | 747 | 5 | ||
6 | Ag | 335 | 319 | -9 | Ag | 328 | 6 | ||
7 | Au | 994 | 947 | -4 | Au | 951 | 16 | ||
8 | Au | 422 | 402 | -3 | Au | 405 | 17 | ||
9 | B1g | 844 | 804 | -11 | B1g | 815 | 7 | ||
10 | B1u | 3239 | 3086 | 8 | B1u | 3078 | 18 | ||
11 | B1u | 1520 | 1448 | -29 | B1u | 1477 | 19 | ||
12 | B1u | 1121 | 1068 | -22 | B1u | 1090 | 20 | ||
13 | B1u | 1028 | 979 | -36 | B1u | 1015 | 21 | ||
14 | B1u | 558 | 531 | -19 | B1u | 550 | 22 | ||
15 | B2g | 977 | 931 | -3 | B2g | 934 | 8 | ||
16 | B2g | 718 | 684 | -3 | B2g | 687 | 9 | ||
17 | B2g | 301 | 287 | -11 | B2g | 298 | 10 | ||
18 | B2u | 3254 | 3099 | 12 | B2u | 3087 | 23 | ||
19 | B2u | 1439 | 1371 | -23 | B2u | 1394 | 24 | ||
20 | B2u | 1329 | 1266 | 46 | B2u | 1220 | 25 | ||
21 | B2u | 1129 | 1075 | -32 | B2u | 1107 | 26 | ||
22 | B2u | 223 | 213 | -13 | B2u | 226 | 27 | ||
23 | B3g | 3241 | 3087 | 22 | B3g | 3065 | 11 | ||
24 | B3g | 1657 | 1579 | 5 | B3g | 1574 | 12 | ||
25 | B3g | 1308 | 1246 | -44 | B3g | 1290 | 13 | ||
26 | B3g | 641 | 611 | -15 | B3g | 626 | 14 | ||
27 | B3g | 360 | 343 | -7 | B3g | 350 | 15 | ||
28 | B3u | 849 | 809 | -10 | B3u | 819 | 28 | ||
29 | B3u | 502 | 478 | -7 | B3u | 485 | 29 | ||
30 | B3u | 101 | 96 | -26 | 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.