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 | 3172 | 3043 | -17 | Ag | 3060 | Ag | ||
2 | Ag | 3136 | 3009 | -22 | Ag | 3031 | Ag | ||
3 | Ag | 1632 | 1566 | -11 | Ag | 1577 | Ag | ||
4 | Ag | 1509 | 1448 | -12 | Ag | 1460 | Ag | ||
5 | Ag | 1411 | 1354 | -22 | Ag | 1376 | Ag | ||
6 | Ag | 1222 | 1173 | 28 | Ag | 1145 | Ag | ||
7 | Ag | 1047 | 1005 | -20 | Ag | 1025 | Ag | ||
8 | Ag | 778 | 747 | -11 | Ag | 758 | Ag | ||
9 | Ag | 521 | 500 | -12 | Ag | 512 | Ag | ||
10 | Au | 847 | 813 | -157 | Au | 970 | Au | ||
11 | Au | 790 | 758 | -83 | Au | 841 | Au | ||
12 | Au | 507 | 487 | -94 | Au | 581 | Au | ||
13 | Au | 180 | 172 | -23 | Au | 195 | Au | ||
14 | B1g | 871 | 836 | -107 | B1g | 943 | B2g | ||
15 | B1g | 692 | 664 | -53 | B1g | 717 | B2g | ||
16 | B1g | 365 | 350 | -36 | B1g | 386 | B2g | ||
17 | B1u | 3154 | 3026 | -39 | B1u | 3065 | B2u | ||
18 | B1u | 3131 | 3004 | -54 | B1u | 3058 | B2u | ||
19 | B1u | 1655 | 1588 | -7 | B1u | 1595 | B2u | ||
20 | B1u | 1441 | 1382 | -7 | B1u | 1389 | B2u | ||
21 | B1u | 1313 | 1260 | -5 | B1u | 1265 | B2u | ||
22 | B1u | 1172 | 1124 | -1 | B1u | 1125 | B2u | ||
23 | B1u | 818 | 785 | 32 | B1u | 753 | B2u | ||
24 | B1u | 370 | 355 | -4 | B1u | 359 | B2u | ||
25 | B2g | 878 | 842 | -138 | B2g | 980 | B3g | ||
26 | B2g | 798 | 766 | -110 | B2g | 876 | B3g | ||
27 | B2g | 440 | 422 | -348 | B2g | 770 | B3g | ||
28 | B2g | 160 | 154 | -307 | B2g | 461 | B3g | ||
29 | B2u | 3171 | 3042 | -48 | B2u | 3090 | B3u | ||
30 | B2u | 3132 | 3006 | -21 | B2u | 3027 | B3u | ||
31 | B2u | 1554 | 1491 | -15 | B2u | 1506 | B3u | ||
32 | B2u | 1385 | 1329 | -32 | B2u | 1361 | B3u | ||
33 | B2u | 1241 | 1191 | -18 | B2u | 1209 | B3u | ||
34 | B2u | 1169 | 1121 | -17 | B2u | 1138 | B3u | ||
35 | B2u | 1024 | 982 | -26 | B2u | 1008 | B3u | ||
36 | B2u | 641 | 615 | -3 | B2u | 618 | B3u | ||
37 | B3g | 3153 | 3026 | -66 | B3g | 3092 | B1g | ||
38 | B3g | 3129 | 3003 | -57 | B3g | 3060 | B1g | ||
39 | B3g | 1692 | 1624 | -0 | B3g | 1624 | B1g | ||
40 | B3g | 1507 | 1446 | 8 | B3g | 1438 | B1g | ||
41 | B3g | 1292 | 1240 | 1 | B3g | 1239 | B1g | ||
42 | B3g | 1198 | 1150 | -8 | B3g | 1158 | B1g | ||
43 | B3g | 961 | 922 | -13 | B3g | 935 | B1g | ||
44 | B3g | 525 | 504 | -2 | B3g | 506 | B1g | ||
45 | B3u | 871 | 836 | -122 | B3u | 958 | B1u | ||
46 | B3u | 740 | 710 | -72 | B3u | 782 | B1u | ||
47 | B3u | 442 | 424 | -52 | B3u | 476 | B1u | ||
48 | B3u | 161 | 155 | -21 | 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.