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 | 3198 | 3144 | 72 | Ag | 3072 | 1 | ||
2 | Ag | 1555 | 1529 | -45 | Ag | 1574 | 2 | ||
3 | Ag | 1208 | 1187 | 18 | Ag | 1169 | 3 | ||
4 | Ag | 1078 | 1059 | -37 | Ag | 1096 | 4 | ||
5 | Ag | 730 | 718 | -29 | Ag | 747 | 5 | ||
6 | Ag | 313 | 308 | -20 | Ag | 328 | 6 | ||
7 | Au | 969 | 953 | 2 | Au | 951 | 16 | ||
8 | Au | 422 | 415 | 10 | Au | 405 | 17 | ||
9 | B1g | 815 | 801 | -14 | B1g | 815 | 7 | ||
10 | B1u | 3182 | 3128 | 50 | B1u | 3078 | 18 | ||
11 | B1u | 1493 | 1467 | -10 | B1u | 1477 | 19 | ||
12 | B1u | 1075 | 1057 | -33 | B1u | 1090 | 20 | ||
13 | B1u | 1037 | 1019 | 4 | B1u | 1015 | 21 | ||
14 | B1u | 491 | 483 | -67 | B1u | 550 | 22 | ||
15 | B2g | 965 | 948 | 14 | B2g | 934 | 8 | ||
16 | B2g | 716 | 704 | 17 | B2g | 687 | 9 | ||
17 | B2g | 287 | 282 | -16 | B2g | 298 | 10 | ||
18 | B2u | 3196 | 3141 | 54 | B2u | 3087 | 23 | ||
19 | B2u | 1400 | 1376 | -18 | B2u | 1394 | 24 | ||
20 | B2u | 1315 | 1293 | 73 | B2u | 1220 | 25 | ||
21 | B2u | 1121 | 1102 | -5 | B2u | 1107 | 26 | ||
22 | B2u | 201 | 198 | -28 | B2u | 226 | 27 | ||
23 | B3g | 3183 | 3129 | 64 | B3g | 3065 | 11 | ||
24 | B3g | 1580 | 1553 | -21 | B3g | 1574 | 12 | ||
25 | B3g | 1335 | 1313 | 23 | B3g | 1290 | 13 | ||
26 | B3g | 651 | 639 | 13 | B3g | 626 | 14 | ||
27 | B3g | 330 | 324 | -26 | B3g | 350 | 15 | ||
28 | B3u | 829 | 814 | -5 | B3u | 819 | 28 | ||
29 | B3u | 481 | 473 | -12 | B3u | 485 | 29 | ||
30 | B3u | 97 | 95 | -27 | 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.