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 | 3084 | 12 | Ag | 3072 | 1 | ||
2 | Ag | 1661 | 1574 | 0 | Ag | 1574 | 2 | ||
3 | Ag | 1220 | 1156 | -13 | Ag | 1169 | 3 | ||
4 | Ag | 1135 | 1076 | -20 | Ag | 1096 | 4 | ||
5 | Ag | 771 | 730 | -17 | Ag | 747 | 5 | ||
6 | Ag | 334 | 317 | -11 | Ag | 328 | 6 | ||
7 | Au | 753 | 714 | -237 | Au | 951 | 16 | ||
8 | Au | 280 | 265 | -140 | Au | 405 | 17 | ||
9 | B1g | 782 | 741 | -74 | B1g | 815 | 7 | ||
10 | B1u | 3238 | 3068 | -10 | B1u | 3078 | 18 | ||
11 | B1u | 1543 | 1462 | -15 | B1u | 1477 | 19 | ||
12 | B1u | 1136 | 1076 | -14 | B1u | 1090 | 20 | ||
13 | B1u | 1027 | 973 | -42 | B1u | 1015 | 21 | ||
14 | B1u | 558 | 529 | -21 | B1u | 550 | 22 | ||
15 | B2g | 797 | 755 | -179 | B2g | 934 | 8 | ||
16 | B2g | 281 | 266 | -421 | B2g | 687 | 9 | ||
17 | B2g | 1339i | 1269i | -1567 | B2g | 298 | 10 | ||
18 | B2u | 3253 | 3082 | -5 | B2u | 3087 | 23 | ||
19 | B2u | 1446 | 1370 | -24 | B2u | 1394 | 24 | ||
20 | B2u | 1252 | 1186 | -34 | B2u | 1220 | 25 | ||
21 | B2u | 1141 | 1081 | -26 | B2u | 1107 | 26 | ||
22 | B2u | 221 | 209 | -17 | B2u | 226 | 27 | ||
23 | B3g | 3240 | 3069 | 4 | B3g | 3065 | 11 | ||
24 | B3g | 1649 | 1562 | -12 | B3g | 1574 | 12 | ||
25 | B3g | 1341 | 1271 | -19 | B3g | 1290 | 13 | ||
26 | B3g | 644 | 611 | -15 | B3g | 626 | 14 | ||
27 | B3g | 356 | 337 | -13 | B3g | 350 | 15 | ||
28 | B3u | 722 | 684 | -135 | B3u | 819 | 28 | ||
29 | B3u | 356 | 338 | -147 | B3u | 485 | 29 | ||
30 | B3u | 92 | 87 | -35 | 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.