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 | 3252 | 3126 | 54 | Ag | 3072 | 1 | ||
2 | Ag | 1615 | 1553 | -21 | Ag | 1574 | 2 | ||
3 | Ag | 1211 | 1164 | -5 | Ag | 1169 | 3 | ||
4 | Ag | 1092 | 1050 | -46 | Ag | 1096 | 4 | ||
5 | Ag | 731 | 703 | -44 | Ag | 747 | 5 | ||
6 | Ag | 315 | 303 | -25 | Ag | 328 | 6 | ||
7 | Au | 999 | 960 | 9 | Au | 951 | 16 | ||
8 | Au | 425 | 408 | 3 | Au | 405 | 17 | ||
9 | B1g | 849 | 817 | 2 | B1g | 815 | 7 | ||
10 | B1u | 3231 | 3106 | 28 | B1u | 3078 | 18 | ||
11 | B1u | 1499 | 1441 | -36 | B1u | 1477 | 19 | ||
12 | B1u | 1095 | 1052 | -38 | B1u | 1090 | 20 | ||
13 | B1u | 1018 | 978 | -37 | B1u | 1015 | 21 | ||
14 | B1u | 505 | 485 | -65 | B1u | 550 | 22 | ||
15 | B2g | 984 | 946 | 12 | B2g | 934 | 8 | ||
16 | B2g | 711 | 683 | -4 | B2g | 687 | 9 | ||
17 | B2g | 289 | 278 | -20 | B2g | 298 | 10 | ||
18 | B2u | 3249 | 3123 | 36 | B2u | 3087 | 23 | ||
19 | B2u | 1414 | 1359 | -35 | B2u | 1394 | 24 | ||
20 | B2u | 1354 | 1302 | 82 | B2u | 1220 | 25 | ||
21 | B2u | 1131 | 1088 | -19 | B2u | 1107 | 26 | ||
22 | B2u | 207 | 199 | -27 | B2u | 226 | 27 | ||
23 | B3g | 3231 | 3106 | 41 | B3g | 3065 | 11 | ||
24 | B3g | 1626 | 1563 | -11 | B3g | 1574 | 12 | ||
25 | B3g | 1328 | 1277 | -13 | B3g | 1290 | 13 | ||
26 | B3g | 638 | 614 | -12 | B3g | 626 | 14 | ||
27 | B3g | 337 | 324 | -26 | B3g | 350 | 15 | ||
28 | B3u | 852 | 819 | -0 | B3u | 819 | 28 | ||
29 | B3u | 494 | 475 | -10 | B3u | 485 | 29 | ||
30 | B3u | 100 | 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.