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 | 3170 | 3143 | 71 | Ag | 3072 | 1 | ||
2 | Ag | 1588 | 1574 | 0 | Ag | 1574 | 2 | ||
3 | Ag | 1162 | 1152 | -17 | Ag | 1169 | 3 | ||
4 | Ag | 1085 | 1076 | -20 | Ag | 1096 | 4 | ||
5 | Ag | 737 | 731 | -16 | Ag | 747 | 5 | ||
6 | Ag | 323 | 321 | -7 | Ag | 328 | 6 | ||
7 | Au | 943 | 935 | -16 | Au | 951 | 16 | ||
8 | Au | 406 | 403 | -2 | Au | 405 | 17 | ||
9 | B1g | 800 | 793 | -22 | B1g | 815 | 7 | ||
10 | B1u | 3155 | 3128 | 50 | B1u | 3078 | 18 | ||
11 | B1u | 1465 | 1452 | -25 | B1u | 1477 | 19 | ||
12 | B1u | 1073 | 1064 | -26 | B1u | 1090 | 20 | ||
13 | B1u | 1000 | 992 | -23 | B1u | 1015 | 21 | ||
14 | B1u | 531 | 526 | -24 | B1u | 550 | 22 | ||
15 | B2g | 930 | 922 | -12 | B2g | 934 | 8 | ||
16 | B2g | 685 | 679 | -8 | B2g | 687 | 9 | ||
17 | B2g | 286 | 284 | -14 | B2g | 298 | 10 | ||
18 | B2u | 3169 | 3142 | 55 | B2u | 3087 | 23 | ||
19 | B2u | 1392 | 1381 | -13 | B2u | 1394 | 24 | ||
20 | B2u | 1336 | 1325 | 105 | B2u | 1220 | 25 | ||
21 | B2u | 1095 | 1085 | -22 | B2u | 1107 | 26 | ||
22 | B2u | 219 | 218 | -8 | B2u | 226 | 27 | ||
23 | B3g | 3156 | 3130 | 65 | B3g | 3065 | 11 | ||
24 | B3g | 1584 | 1570 | -4 | B3g | 1574 | 12 | ||
25 | B3g | 1270 | 1259 | -31 | B3g | 1290 | 13 | ||
26 | B3g | 625 | 619 | -7 | B3g | 626 | 14 | ||
27 | B3g | 352 | 349 | -1 | B3g | 350 | 15 | ||
28 | B3u | 807 | 800 | -19 | B3u | 819 | 28 | ||
29 | B3u | 479 | 475 | -10 | B3u | 485 | 29 | ||
30 | B3u | 97 | 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.