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 | 3212 | 3212 | 152 | Ag | 3060 | Ag | ||
2 | Ag | 3186 | 3186 | 155 | Ag | 3031 | Ag | ||
3 | Ag | 1620 | 1620 | 43 | Ag | 1577 | Ag | ||
4 | Ag | 1494 | 1494 | 34 | Ag | 1460 | Ag | ||
5 | Ag | 1419 | 1419 | 43 | Ag | 1376 | Ag | ||
6 | Ag | 1187 | 1187 | 42 | Ag | 1145 | Ag | ||
7 | Ag | 1049 | 1049 | 24 | Ag | 1025 | Ag | ||
8 | Ag | 774 | 774 | 16 | Ag | 758 | Ag | ||
9 | Ag | 520 | 520 | 8 | Ag | 512 | Ag | ||
10 | Au | 943 | 943 | -27 | Au | 970 | Au | ||
11 | Au | 837 | 837 | -4 | Au | 841 | Au | ||
12 | Au | 583 | 583 | 2 | Au | 581 | Au | ||
13 | Au | 183 | 183 | -12 | Au | 195 | Au | ||
14 | B1g | 935 | 935 | -8 | B1g | 943 | B2g | ||
15 | B1g | 723 | 723 | 6 | B1g | 717 | B2g | ||
16 | B1g | 384 | 384 | -2 | B1g | 386 | B2g | ||
17 | B1u | 3199 | 3199 | 134 | B1u | 3065 | B2u | ||
18 | B1u | 3181 | 3181 | 123 | B1u | 3058 | B2u | ||
19 | B1u | 1642 | 1642 | 47 | B1u | 1595 | B2u | ||
20 | B1u | 1421 | 1421 | 32 | B1u | 1389 | B2u | ||
21 | B1u | 1290 | 1290 | 25 | B1u | 1265 | B2u | ||
22 | B1u | 1151 | 1151 | 26 | B1u | 1125 | B2u | ||
23 | B1u | 808 | 808 | 55 | B1u | 753 | B2u | ||
24 | B1u | 363 | 363 | 4 | B1u | 359 | B2u | ||
25 | B2g | 958 | 958 | -22 | B2g | 980 | B3g | ||
26 | B2g | 854 | 854 | -22 | B2g | 876 | B3g | ||
27 | B2g | 603 | 603 | -167 | B2g | 770 | B3g | ||
28 | B2g | 462 | 462 | 1 | B2g | 461 | B3g | ||
29 | B2u | 3211 | 3211 | 121 | B2u | 3090 | B3u | ||
30 | B2u | 3183 | 3183 | 156 | B2u | 3027 | B3u | ||
31 | B2u | 1555 | 1555 | 49 | B2u | 1506 | B3u | ||
32 | B2u | 1409 | 1409 | 48 | B2u | 1361 | B3u | ||
33 | B2u | 1241 | 1241 | 32 | B2u | 1209 | B3u | ||
34 | B2u | 1176 | 1176 | 38 | B2u | 1138 | B3u | ||
35 | B2u | 1038 | 1038 | 30 | B2u | 1008 | B3u | ||
36 | B2u | 633 | 633 | 15 | B2u | 618 | B3u | ||
37 | B3g | 3198 | 3198 | 106 | B3g | 3092 | B1g | ||
38 | B3g | 3179 | 3179 | 119 | B3g | 3060 | B1g | ||
39 | B3g | 1680 | 1680 | 56 | B3g | 1624 | B1g | ||
40 | B3g | 1494 | 1494 | 56 | B3g | 1438 | B1g | ||
41 | B3g | 1271 | 1271 | 32 | B3g | 1239 | B1g | ||
42 | B3g | 1173 | 1173 | 15 | B3g | 1158 | B1g | ||
43 | B3g | 948 | 948 | 13 | B3g | 935 | B1g | ||
44 | B3g | 516 | 516 | 10 | B3g | 506 | B1g | ||
45 | B3u | 945 | 945 | -13 | B3u | 958 | B1u | ||
46 | B3u | 787 | 787 | 5 | B3u | 782 | B1u | ||
47 | B3u | 473 | 473 | -3 | 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.