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 | 3066 | 6 | Ag | 3060 | Ag | ||
2 | Ag | 3172 | 3028 | -3 | Ag | 3031 | Ag | ||
3 | Ag | 1570 | 1498 | -79 | Ag | 1577 | Ag | ||
4 | Ag | 1512 | 1443 | -17 | Ag | 1460 | Ag | ||
5 | Ag | 1368 | 1306 | -70 | Ag | 1376 | Ag | ||
6 | Ag | 1235 | 1178 | 33 | Ag | 1145 | Ag | ||
7 | Ag | 1032 | 985 | -40 | Ag | 1025 | Ag | ||
8 | Ag | 762 | 727 | -31 | Ag | 758 | Ag | ||
9 | Ag | 527 | 503 | -9 | Ag | 512 | Ag | ||
10 | Au | 901 | 860 | -110 | Au | 970 | Au | ||
11 | Au | 813 | 776 | -65 | Au | 841 | Au | ||
12 | Au | 591 | 565 | -16 | Au | 581 | Au | ||
13 | Au | 184 | 175 | -20 | Au | 195 | Au | ||
14 | B1g | 900 | 859 | -84 | B1g | 943 | B2g | ||
15 | B1g | 705 | 673 | -44 | B1g | 717 | B2g | ||
16 | B1g | 380 | 363 | -23 | B1g | 386 | B2g | ||
17 | B1u | 3194 | 3049 | -16 | B1u | 3065 | B2u | ||
18 | B1u | 3169 | 3025 | -33 | B1u | 3058 | B2u | ||
19 | B1u | 1607 | 1534 | -61 | B1u | 1595 | B2u | ||
20 | B1u | 1453 | 1386 | -3 | B1u | 1389 | B2u | ||
21 | B1u | 1315 | 1255 | -10 | B1u | 1265 | B2u | ||
22 | B1u | 1172 | 1118 | -7 | B1u | 1125 | B2u | ||
23 | B1u | 824 | 786 | 33 | B1u | 753 | B2u | ||
24 | B1u | 372 | 355 | -4 | B1u | 359 | B2u | ||
25 | B2g | 920 | 878 | -102 | B2g | 980 | B3g | ||
26 | B2g | 822 | 785 | -91 | B2g | 876 | B3g | ||
27 | B2g | 554 | 529 | -241 | B2g | 770 | B3g | ||
28 | B2g | 439 | 419 | -42 | B2g | 461 | B3g | ||
29 | B2u | 3211 | 3065 | -25 | B2u | 3090 | B3u | ||
30 | B2u | 3170 | 3026 | -1 | B2u | 3027 | B3u | ||
31 | B2u | 1534 | 1464 | -42 | B2u | 1506 | B3u | ||
32 | B2u | 1393 | 1330 | -31 | B2u | 1361 | B3u | ||
33 | B2u | 1251 | 1194 | -15 | B2u | 1209 | B3u | ||
34 | B2u | 1209 | 1154 | 16 | B2u | 1138 | B3u | ||
35 | B2u | 1018 | 972 | -36 | B2u | 1008 | B3u | ||
36 | B2u | 653 | 624 | 6 | B2u | 618 | B3u | ||
37 | B3g | 3194 | 3049 | -43 | B3g | 3092 | B1g | ||
38 | B3g | 3167 | 3023 | -37 | B3g | 3060 | B1g | ||
39 | B3g | 1634 | 1560 | -64 | B3g | 1624 | B1g | ||
40 | B3g | 1501 | 1433 | -5 | B3g | 1438 | B1g | ||
41 | B3g | 1300 | 1241 | 2 | B3g | 1239 | B1g | ||
42 | B3g | 1198 | 1144 | -14 | B3g | 1158 | B1g | ||
43 | B3g | 971 | 927 | -8 | B3g | 935 | B1g | ||
44 | B3g | 532 | 508 | 2 | B3g | 506 | B1g | ||
45 | B3u | 902 | 861 | -97 | B3u | 958 | B1u | ||
46 | B3u | 763 | 728 | -54 | B3u | 782 | B1u | ||
47 | B3u | 457 | 436 | -40 | 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.