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 | 3146 | 3110 | 22 | Ag | 3088 | |||
2 | Ag | 1602 | 1584 | -11 | Ag | 1595 | |||
3 | Ag | 1236 | 1222 | -27 | Ag | 1250 | |||
4 | Ag | 1129 | 1116 | -24 | Ag | 1140 | |||
5 | Ag | 846 | 837 | -22 | Ag | 859 | |||
6 | Ag | 444 | 439 | -10 | Ag | 450 | |||
7 | Au | 875 | 865 | -80 | Au | 945 | |||
8 | Au | 406 | 401 | -19 | Au | 420 | |||
9 | B1g | 763 | 755 | -45 | B1g | 800 | |||
10 | B1u | 3132 | 3097 | 24 | B1u | 3073 | |||
11 | B1u | 1491 | 1474 | -40 | B1u | 1514 | |||
12 | B1u | 1185 | 1172 | -56 | B1u | 1228 | |||
13 | B1u | 998 | 987 | -27 | B1u | 1014 | |||
14 | B1u | 727 | 719 | -21 | B1u | 740 | |||
15 | B2g | 828 | 819 | -109 | B2g | 928 | |||
16 | B2g | 535 | 529 | -163 | B2g | 692 | |||
17 | B2g | 325 | 322 | -52 | B2g | 374 | |||
18 | B2u | 3145 | 3110 | 37 | B2u | 3073 | |||
19 | B2u | 1406 | 1390 | -243 | B2u | 1633 | or maybe 1431 | ||
20 | B2u | 1344 | 1329 | 23 | B2u | 1306 | |||
21 | B2u | 1080 | 1067 | -18 | B2u | 1085 | |||
22 | B2u | 340 | 337 | -11 | B2u | 348 | |||
23 | B3g | 3135 | 3099 | 14 | B3g | 3085 | |||
24 | B3g | 1605 | 1586 | -31 | B3g | 1617 | |||
25 | B3g | 1261 | 1247 | -38 | B3g | 1285 | |||
26 | B3g | 628 | 621 | -14 | B3g | 635 | |||
27 | B3g | 437 | 432 | -2 | B3g | 434 | |||
28 | B3u | 798 | 789 | -49 | B3u | 838 | |||
29 | B3u | 491 | 486 | -19 | B3u | 505 | |||
30 | B3u | 151 | 149 | -9 | B3u | 158 |
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.