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 | 3245 | 3058 | 26 | Ag | 3032 | |||
2 | Ag | 3075 | 2898 | 76 | Ag | 2822 | |||
3 | Ag | 1793 | 1690 | 10 | Ag | 1680 | |||
4 | Ag | 1533 | 1445 | 19 | Ag | 1426 | |||
5 | Ag | 1255 | 1183 | 24 | Ag | 1159 | |||
6 | Ag | 878 | 827 | -27 | Ag | 854 | |||
7 | Ag | 547 | 515 | -15 | Ag | 530 | |||
8 | Au | 1227 | 1156 | 56 | Au | 1100 | |||
9 | Au | 990 | 933 | -67 | Au | 1000 | |||
10 | Au | 364 | 343 | Au | questionable (listed as 250) | ||||
11 | B1g | 3220 | 3034 | 15 | B1g | 3019 | |||
12 | B1g | 1456 | 1372 | -5 | B1g | 1377 | |||
13 | B1g | 1406 | 1324 | -34 | B1g | 1358 | |||
14 | B1g | 1077 | 1015 | B1g | |||||
15 | B1g | 581 | 548 | -26 | B1g | 574 | |||
16 | B1u | 3100 | 2922 | 47 | B1u | 2875 | |||
17 | B1u | 1026 | 967 | 11 | B1u | 956 | |||
18 | B1u | 640 | 603 | -19 | B1u | 622 | |||
19 | B1u | 79 | 75 | -33 | B1u | 108 | |||
20 | B2g | 3101 | 2922 | 45 | B2g | 2877 | |||
21 | B2g | 1004 | 946 | B2g | |||||
22 | B2g | 973 | 917 | -68 | B2g | 985 | |||
23 | B2g | 309 | 291 | -112 | B2g | 403 | |||
24 | B2u | 3243 | 3055 | -75 | B2u | 3130 | |||
25 | B2u | 1749 | 1648 | 9 | B2u | 1639 | |||
26 | B2u | 1436 | 1353 | 156 | B2u | 1197 | |||
27 | B2u | 1208 | 1138 | -55 | B2u | 1193 | |||
28 | B2u | 972 | 916 | -40 | B2u | 956 | |||
29 | B3g | 1238 | 1166 | B3g | |||||
30 | B3g | 728 | 686 | -20 | B3g | 706 | |||
31 | B3u | 3220 | 3035 | 16 | B3u | 3019 | |||
32 | B3u | 3076 | 2898 | 73 | B3u | 2825 | |||
33 | B3u | 1534 | 1446 | 16 | B3u | 1430 | |||
34 | B3u | 1478 | 1393 | -12 | B3u | 1405 | |||
35 | B3u | 982 | 926 | -109 | B3u | 1035 | |||
36 | B3u | 921 | 868 | -19 | B3u | 887 |
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.