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 | 3272 | 3073 | 13 | Ag | 3060 | Ag | ||
2 | Ag | 3241 | 3044 | 13 | Ag | 3031 | Ag | ||
3 | Ag | 1640 | 1540 | -37 | Ag | 1577 | Ag | ||
4 | Ag | 1514 | 1422 | -38 | Ag | 1460 | Ag | ||
5 | Ag | 1468 | 1379 | 3 | Ag | 1376 | Ag | ||
6 | Ag | 1203 | 1130 | -15 | Ag | 1145 | Ag | ||
7 | Ag | 1064 | 1000 | -25 | Ag | 1025 | Ag | ||
8 | Ag | 778 | 731 | -27 | Ag | 758 | Ag | ||
9 | Ag | 521 | 490 | -22 | Ag | 512 | Ag | ||
10 | Au | 865 | 812 | -158 | Au | 970 | Au | ||
11 | Au | 801 | 753 | -88 | Au | 841 | Au | ||
12 | Au | 205 | 192 | -389 | Au | 581 | Au | ||
13 | Au | 237i | 223i | -418 | Au | 195 | Au | ||
14 | B1g | 883 | 829 | -114 | B1g | 943 | B2g | ||
15 | B1g | 701 | 658 | -59 | B1g | 717 | B2g | ||
16 | B1g | 324 | 304 | -82 | B1g | 386 | B2g | ||
17 | B1u | 3258 | 3060 | -5 | B1u | 3065 | B2u | ||
18 | B1u | 3238 | 3041 | -17 | B1u | 3058 | B2u | ||
19 | B1u | 1654 | 1553 | -42 | B1u | 1595 | B2u | ||
20 | B1u | 1437 | 1350 | -39 | B1u | 1389 | B2u | ||
21 | B1u | 1305 | 1226 | -39 | B1u | 1265 | B2u | ||
22 | B1u | 1161 | 1090 | -35 | B1u | 1125 | B2u | ||
23 | B1u | 812 | 763 | 10 | B1u | 753 | B2u | ||
24 | B1u | 360 | 338 | -21 | B1u | 359 | B2u | ||
25 | B2g | 887 | 833 | -147 | B2g | 980 | B3g | ||
26 | B2g | 814 | 765 | -111 | B2g | 876 | B3g | ||
27 | B2g | 367 | 344 | -426 | B2g | 770 | B3g | ||
28 | B2g | 863i | 810i | -1271 | B2g | 461 | B3g | ||
29 | B2u | 3271 | 3072 | -18 | B2u | 3090 | B3u | ||
30 | B2u | 3239 | 3042 | 15 | B2u | 3027 | B3u | ||
31 | B2u | 1580 | 1484 | -22 | B2u | 1506 | B3u | ||
32 | B2u | 1495 | 1404 | 43 | B2u | 1361 | B3u | ||
33 | B2u | 1271 | 1193 | -16 | B2u | 1209 | B3u | ||
34 | B2u | 1202 | 1129 | -9 | B2u | 1138 | B3u | ||
35 | B2u | 1053 | 989 | -19 | B2u | 1008 | B3u | ||
36 | B2u | 629 | 591 | -27 | B2u | 618 | B3u | ||
37 | B3g | 3258 | 3060 | -32 | B3g | 3092 | B1g | ||
38 | B3g | 3236 | 3039 | -21 | B3g | 3060 | B1g | ||
39 | B3g | 1703 | 1599 | -25 | B3g | 1624 | B1g | ||
40 | B3g | 1509 | 1417 | -21 | B3g | 1438 | B1g | ||
41 | B3g | 1282 | 1204 | -35 | B3g | 1239 | B1g | ||
42 | B3g | 1186 | 1114 | -44 | B3g | 1158 | B1g | ||
43 | B3g | 943 | 885 | -50 | B3g | 935 | B1g | ||
44 | B3g | 513 | 482 | -24 | B3g | 506 | B1g | ||
45 | B3u | 885 | 831 | -127 | B3u | 958 | B1u | ||
46 | B3u | 752 | 706 | -76 | B3u | 782 | B1u | ||
47 | B3u | 394 | 370 | -106 | B3u | 476 | B1u | ||
48 | B3u | 147 | 138 | -38 | 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.