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 | 3169 | 3071 | 11 | Ag | 3060 | Ag | ||
2 | Ag | 3134 | 3037 | 6 | Ag | 3031 | Ag | ||
3 | Ag | 1589 | 1540 | -37 | Ag | 1577 | Ag | ||
4 | Ag | 1507 | 1461 | 1 | Ag | 1460 | Ag | ||
5 | Ag | 1348 | 1306 | -70 | Ag | 1376 | Ag | ||
6 | Ag | 1230 | 1192 | 47 | Ag | 1145 | Ag | ||
7 | Ag | 1022 | 991 | -34 | Ag | 1025 | Ag | ||
8 | Ag | 768 | 744 | -14 | Ag | 758 | Ag | ||
9 | Ag | 522 | 506 | -6 | Ag | 512 | Ag | ||
10 | Au | 924 | 896 | -74 | Au | 970 | Au | ||
11 | Au | 822 | 796 | -45 | Au | 841 | Au | ||
12 | Au | 601 | 582 | 1 | Au | 581 | Au | ||
13 | Au | 184 | 178 | -17 | Au | 195 | Au | ||
14 | B1g | 923 | 895 | -48 | B1g | 943 | B2g | ||
15 | B1g | 711 | 690 | -27 | B1g | 717 | B2g | ||
16 | B1g | 381 | 369 | -17 | B1g | 386 | B2g | ||
17 | B1u | 3152 | 3055 | -10 | B1u | 3065 | B2u | ||
18 | B1u | 3129 | 3033 | -25 | B1u | 3058 | B2u | ||
19 | B1u | 1626 | 1576 | -19 | B1u | 1595 | B2u | ||
20 | B1u | 1445 | 1400 | 11 | B1u | 1389 | B2u | ||
21 | B1u | 1307 | 1266 | 1 | B1u | 1265 | B2u | ||
22 | B1u | 1169 | 1133 | 8 | B1u | 1125 | B2u | ||
23 | B1u | 817 | 792 | 39 | B1u | 753 | B2u | ||
24 | B1u | 370 | 359 | -0 | B1u | 359 | B2u | ||
25 | B2g | 937 | 908 | -72 | B2g | 980 | B3g | ||
26 | B2g | 835 | 809 | -67 | B2g | 876 | B3g | ||
27 | B2g | 634 | 614 | -156 | B2g | 770 | B3g | ||
28 | B2g | 452 | 439 | -22 | B2g | 461 | B3g | ||
29 | B2u | 3168 | 3070 | -20 | B2u | 3090 | B3u | ||
30 | B2u | 3130 | 3034 | 7 | B2u | 3027 | B3u | ||
31 | B2u | 1528 | 1481 | -25 | B2u | 1506 | B3u | ||
32 | B2u | 1362 | 1320 | -41 | B2u | 1361 | B3u | ||
33 | B2u | 1240 | 1202 | -7 | B2u | 1209 | B3u | ||
34 | B2u | 1130 | 1095 | -43 | B2u | 1138 | B3u | ||
35 | B2u | 991 | 961 | -47 | B2u | 1008 | B3u | ||
36 | B2u | 649 | 629 | 11 | B2u | 618 | B3u | ||
37 | B3g | 3151 | 3054 | -38 | B3g | 3092 | B1g | ||
38 | B3g | 3127 | 3031 | -29 | B3g | 3060 | B1g | ||
39 | B3g | 1647 | 1597 | -27 | B3g | 1624 | B1g | ||
40 | B3g | 1496 | 1450 | 12 | B3g | 1438 | B1g | ||
41 | B3g | 1292 | 1252 | 13 | B3g | 1239 | B1g | ||
42 | B3g | 1197 | 1160 | 2 | B3g | 1158 | B1g | ||
43 | B3g | 969 | 939 | 4 | B3g | 935 | B1g | ||
44 | B3g | 532 | 516 | 10 | B3g | 506 | B1g | ||
45 | B3u | 928 | 900 | -58 | B3u | 958 | B1u | ||
46 | B3u | 774 | 750 | -32 | B3u | 782 | B1u | ||
47 | B3u | 466 | 451 | -25 | B3u | 476 | B1u | ||
48 | B3u | 164 | 159 | -17 | 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.