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 | 3214 | 3214 | 154 | Ag | 3060 | Ag | ||
2 | Ag | 3188 | 3188 | 157 | Ag | 3031 | Ag | ||
3 | Ag | 1624 | 1624 | 47 | Ag | 1577 | Ag | ||
4 | Ag | 1504 | 1504 | 44 | Ag | 1460 | Ag | ||
5 | Ag | 1419 | 1419 | 43 | Ag | 1376 | Ag | ||
6 | Ag | 1196 | 1196 | 51 | Ag | 1145 | Ag | ||
7 | Ag | 1053 | 1053 | 28 | Ag | 1025 | Ag | ||
8 | Ag | 775 | 775 | 17 | Ag | 758 | Ag | ||
9 | Ag | 521 | 521 | 9 | Ag | 512 | Ag | ||
10 | Au | 920 | 920 | -50 | Au | 970 | Au | ||
11 | Au | 826 | 826 | -15 | Au | 841 | Au | ||
12 | Au | 586 | 586 | 5 | Au | 581 | Au | ||
13 | Au | 184 | 184 | -11 | Au | 195 | Au | ||
14 | B1g | 912 | 912 | -31 | B1g | 943 | B2g | ||
15 | B1g | 716 | 716 | -1 | B1g | 717 | B2g | ||
16 | B1g | 386 | 386 | -0 | B1g | 386 | B2g | ||
17 | B1u | 3201 | 3201 | 136 | B1u | 3065 | B2u | ||
18 | B1u | 3182 | 3182 | 124 | B1u | 3058 | B2u | ||
19 | B1u | 1648 | 1648 | 53 | B1u | 1595 | B2u | ||
20 | B1u | 1428 | 1428 | 39 | B1u | 1389 | B2u | ||
21 | B1u | 1297 | 1297 | 32 | B1u | 1265 | B2u | ||
22 | B1u | 1156 | 1156 | 31 | B1u | 1125 | B2u | ||
23 | B1u | 810 | 810 | 57 | B1u | 753 | B2u | ||
24 | B1u | 364 | 364 | 5 | B1u | 359 | B2u | ||
25 | B2g | 936 | 936 | -44 | B2g | 980 | B3g | ||
26 | B2g | 846 | 846 | -30 | B2g | 876 | B3g | ||
27 | B2g | 613 | 613 | -157 | B2g | 770 | B3g | ||
28 | B2g | 462 | 462 | 1 | B2g | 461 | B3g | ||
29 | B2u | 3213 | 3213 | 123 | B2u | 3090 | B3u | ||
30 | B2u | 3184 | 3184 | 157 | B2u | 3027 | B3u | ||
31 | B2u | 1562 | 1562 | 56 | B2u | 1506 | B3u | ||
32 | B2u | 1414 | 1414 | 53 | B2u | 1361 | B3u | ||
33 | B2u | 1245 | 1245 | 36 | B2u | 1209 | B3u | ||
34 | B2u | 1182 | 1182 | 44 | B2u | 1138 | B3u | ||
35 | B2u | 1041 | 1041 | 33 | B2u | 1008 | B3u | ||
36 | B2u | 635 | 635 | 17 | B2u | 618 | B3u | ||
37 | B3g | 3200 | 3200 | 108 | B3g | 3092 | B1g | ||
38 | B3g | 3180 | 3180 | 120 | B3g | 3060 | B1g | ||
39 | B3g | 1685 | 1685 | 61 | B3g | 1624 | B1g | ||
40 | B3g | 1501 | 1501 | 63 | B3g | 1438 | B1g | ||
41 | B3g | 1277 | 1277 | 38 | B3g | 1239 | B1g | ||
42 | B3g | 1178 | 1178 | 20 | B3g | 1158 | B1g | ||
43 | B3g | 951 | 951 | 16 | B3g | 935 | B1g | ||
44 | B3g | 517 | 517 | 11 | B3g | 506 | B1g | ||
45 | B3u | 921 | 921 | -37 | B3u | 958 | B1u | ||
46 | B3u | 782 | 782 | 0 | B3u | 782 | B1u | ||
47 | B3u | 474 | 474 | -2 | B3u | 476 | B1u | ||
48 | B3u | 170 | 170 | -6 | B3u | 176 | B1u |
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.