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 | 3045 | -15 | Ag | 3060 | Ag | ||
2 | Ag | 3173 | 3008 | -23 | Ag | 3031 | Ag | ||
3 | Ag | 1570 | 1489 | -88 | Ag | 1577 | Ag | ||
4 | Ag | 1512 | 1434 | -26 | Ag | 1460 | Ag | ||
5 | Ag | 1369 | 1298 | -78 | Ag | 1376 | Ag | ||
6 | Ag | 1235 | 1171 | 26 | Ag | 1145 | Ag | ||
7 | Ag | 1031 | 978 | -47 | Ag | 1025 | Ag | ||
8 | Ag | 762 | 723 | -35 | Ag | 758 | Ag | ||
9 | Ag | 527 | 499 | -13 | Ag | 512 | Ag | ||
10 | Au | 902 | 855 | -115 | Au | 970 | Au | ||
11 | Au | 814 | 772 | -69 | Au | 841 | Au | ||
12 | Au | 592 | 561 | -20 | Au | 581 | Au | ||
13 | Au | 184 | 175 | -20 | Au | 195 | Au | ||
14 | B1g | 902 | 855 | -88 | B1g | 943 | B2g | ||
15 | B1g | 706 | 669 | -48 | B1g | 717 | B2g | ||
16 | B1g | 381 | 361 | -25 | B1g | 386 | B2g | ||
17 | B1u | 3195 | 3029 | -36 | B1u | 3065 | B2u | ||
18 | B1u | 3170 | 3005 | -53 | B1u | 3058 | B2u | ||
19 | B1u | 1608 | 1525 | -70 | B1u | 1595 | B2u | ||
20 | B1u | 1453 | 1377 | -12 | B1u | 1389 | B2u | ||
21 | B1u | 1315 | 1247 | -18 | B1u | 1265 | B2u | ||
22 | B1u | 1172 | 1111 | -14 | B1u | 1125 | B2u | ||
23 | B1u | 824 | 781 | 28 | B1u | 753 | B2u | ||
24 | B1u | 372 | 353 | -6 | B1u | 359 | B2u | ||
25 | B2g | 921 | 874 | -106 | B2g | 980 | B3g | ||
26 | B2g | 824 | 781 | -95 | B2g | 876 | B3g | ||
27 | B2g | 558 | 529 | -241 | B2g | 770 | B3g | ||
28 | B2g | 442 | 419 | -42 | B2g | 461 | B3g | ||
29 | B2u | 3211 | 3044 | -46 | B2u | 3090 | B3u | ||
30 | B2u | 3170 | 3006 | -21 | B2u | 3027 | B3u | ||
31 | B2u | 1534 | 1454 | -52 | B2u | 1506 | B3u | ||
32 | B2u | 1394 | 1321 | -40 | B2u | 1361 | B3u | ||
33 | B2u | 1251 | 1186 | -23 | B2u | 1209 | B3u | ||
34 | B2u | 1209 | 1146 | 8 | B2u | 1138 | B3u | ||
35 | B2u | 1018 | 965 | -43 | B2u | 1008 | B3u | ||
36 | B2u | 654 | 620 | 2 | B2u | 618 | B3u | ||
37 | B3g | 3194 | 3028 | -64 | B3g | 3092 | B1g | ||
38 | B3g | 3168 | 3003 | -57 | B3g | 3060 | B1g | ||
39 | B3g | 1634 | 1549 | -75 | B3g | 1624 | B1g | ||
40 | B3g | 1501 | 1423 | -15 | B3g | 1438 | B1g | ||
41 | B3g | 1300 | 1232 | -7 | B3g | 1239 | B1g | ||
42 | B3g | 1199 | 1136 | -22 | B3g | 1158 | B1g | ||
43 | B3g | 971 | 921 | -14 | B3g | 935 | B1g | ||
44 | B3g | 532 | 505 | -1 | B3g | 506 | B1g | ||
45 | B3u | 904 | 857 | -101 | B3u | 958 | B1u | ||
46 | B3u | 765 | 725 | -57 | B3u | 782 | B1u | ||
47 | B3u | 459 | 435 | -41 | B3u | 476 | B1u | ||
48 | B3u | 163 | 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.