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 | 3264 | 3264 | 192 | Ag | 3072 | 1 | ||
2 | Ag | 1661 | 1661 | 87 | Ag | 1574 | 2 | ||
3 | Ag | 1218 | 1218 | 49 | Ag | 1169 | 3 | ||
4 | Ag | 1111 | 1111 | 15 | Ag | 1096 | 4 | ||
5 | Ag | 740 | 740 | -7 | Ag | 747 | 5 | ||
6 | Ag | 320 | 320 | -8 | Ag | 328 | 6 | ||
7 | Au | 1037 | 1037 | 86 | Au | 951 | 16 | ||
8 | Au | 425 | 425 | 20 | Au | 405 | 17 | ||
9 | B1g | 887 | 887 | 72 | B1g | 815 | 7 | ||
10 | B1u | 3241 | 3241 | 163 | B1u | 3078 | 18 | ||
11 | B1u | 1524 | 1524 | 47 | B1u | 1477 | 19 | ||
12 | B1u | 1111 | 1111 | 21 | B1u | 1090 | 20 | ||
13 | B1u | 1011 | 1011 | -4 | B1u | 1015 | 21 | ||
14 | B1u | 525 | 525 | -25 | B1u | 550 | 22 | ||
15 | B2g | 1013 | 1013 | 79 | B2g | 934 | 8 | ||
16 | B2g | 704 | 704 | 17 | B2g | 687 | 9 | ||
17 | B2g | 295 | 295 | -3 | B2g | 298 | 10 | ||
18 | B2u | 3261 | 3261 | 174 | B2u | 3087 | 23 | ||
19 | B2u | 1438 | 1438 | 44 | B2u | 1394 | 24 | ||
20 | B2u | 1368 | 1368 | 148 | B2u | 1220 | 25 | ||
21 | B2u | 1142 | 1142 | 35 | B2u | 1107 | 26 | ||
22 | B2u | 207 | 207 | -19 | B2u | 226 | 27 | ||
23 | B3g | 3241 | 3241 | 176 | B3g | 3065 | 11 | ||
24 | B3g | 1665 | 1665 | 91 | B3g | 1574 | 12 | ||
25 | B3g | 1339 | 1339 | 49 | B3g | 1290 | 13 | ||
26 | B3g | 630 | 630 | 4 | B3g | 626 | 14 | ||
27 | B3g | 341 | 341 | -9 | B3g | 350 | 15 | ||
28 | B3u | 889 | 889 | 70 | B3u | 819 | 28 | ||
29 | B3u | 502 | 502 | 17 | B3u | 485 | 29 | ||
30 | B3u | 93 | 93 | -29 | 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.