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 | 3194 | 3127 | 55 | Ag | 3072 | 1 | ||
2 | Ag | 1562 | 1528 | -46 | Ag | 1574 | 2 | ||
3 | Ag | 1226 | 1200 | 31 | Ag | 1169 | 3 | ||
4 | Ag | 1077 | 1054 | -42 | Ag | 1096 | 4 | ||
5 | Ag | 733 | 717 | -30 | Ag | 747 | 5 | ||
6 | Ag | 311 | 304 | -24 | Ag | 328 | 6 | ||
7 | Au | 948 | 928 | -23 | Au | 951 | 16 | ||
8 | Au | 426 | 417 | 12 | Au | 405 | 17 | ||
9 | B1g | 834 | 816 | 1 | B1g | 815 | 7 | ||
10 | B1u | 3177 | 3109 | 31 | B1u | 3078 | 18 | ||
11 | B1u | 1513 | 1481 | 4 | B1u | 1477 | 19 | ||
12 | B1u | 1094 | 1071 | -19 | B1u | 1090 | 20 | ||
13 | B1u | 1045 | 1023 | 8 | B1u | 1015 | 21 | ||
14 | B1u | 491 | 481 | -69 | B1u | 550 | 22 | ||
15 | B2g | 920 | 900 | -34 | B2g | 934 | 8 | ||
16 | B2g | 697 | 682 | -5 | B2g | 687 | 9 | ||
17 | B2g | 294 | 288 | -10 | B2g | 298 | 10 | ||
18 | B2u | 3191 | 3124 | 37 | B2u | 3087 | 23 | ||
19 | B2u | 1405 | 1375 | -19 | B2u | 1394 | 24 | ||
20 | B2u | 1245 | 1218 | -2 | B2u | 1220 | 25 | ||
21 | B2u | 1124 | 1100 | -7 | B2u | 1107 | 26 | ||
22 | B2u | 197 | 193 | -33 | B2u | 226 | 27 | ||
23 | B3g | 3177 | 3110 | 45 | B3g | 3065 | 11 | ||
24 | B3g | 1569 | 1535 | -39 | B3g | 1574 | 12 | ||
25 | B3g | 1352 | 1323 | 33 | B3g | 1290 | 13 | ||
26 | B3g | 657 | 643 | 17 | B3g | 626 | 14 | ||
27 | B3g | 325 | 318 | -32 | B3g | 350 | 15 | ||
28 | B3u | 833 | 815 | -4 | B3u | 819 | 28 | ||
29 | B3u | 493 | 483 | -2 | B3u | 485 | 29 | ||
30 | B3u | 100 | 98 | -24 | 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.