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 | 3205 | 3043 | 25 | Ag | 3018 | |||
2 | Ag | 3091 | 2935 | 5 | Ag | 2930 | |||
3 | Ag | 1780 | 1691 | -28 | Ag | 1719 | |||
4 | Ag | 1511 | 1435 | 11 | Ag | 1424 | |||
5 | Ag | 1447 | 1374 | 8 | Ag | 1366 | |||
6 | Ag | 1276 | 1212 | -62 | Ag | 1274 | |||
7 | Ag | 1036 | 983 | -21 | Ag | 1004 | |||
8 | Ag | 683 | 649 | -36 | Ag | 685 | |||
9 | Ag | 550 | 523 | -91 | Ag | 614 | |||
10 | Ag | 380 | 360 | -9 | Ag | 369 | |||
11 | Au | 3152 | 2993 | 3 | Au | 2990 | |||
12 | Au | 1528 | 1451 | 30 | Au | 1421 | |||
13 | Au | 1013 | 962 | -149 | Au | 1111 | |||
14 | Au | 394 | 374 | 35 | Au | 339 | |||
15 | Au | 122 | 116 | ||||||
16 | Au | 38 | 36 | -12 | Au | 48 | |||
17 | Bg | 3152 | 2993 | 15 | Bg | 2978 | |||
18 | Bg | 1534 | 1457 | 33 | Bg | 1424 | |||
19 | Bg | 1119 | 1063 | -46 | Bg | 1109 | |||
20 | Bg | 686 | 651 | 113 | Bg | 538 | |||
21 | Bg | 64 | 61 | -179 | Bg | 240 | |||
22 | Bu | 3205 | 3043 | 32 | Bu | 3011 | |||
23 | Bu | 3090 | 2935 | 9 | Bu | 2926 | |||
24 | Bu | 1774 | 1685 | -33 | Bu | 1718 | |||
25 | Bu | 1514 | 1437 | 16 | Bu | 1421 | |||
26 | Bu | 1446 | 1373 | 20 | Bu | 1353 | |||
27 | Bu | 1164 | 1105 | -6 | Bu | 1111 | |||
28 | Bu | 931 | 884 | -43 | Bu | 927 | |||
29 | Bu | 538 | 511 | -23 | Bu | 534 | |||
30 | Bu | 253 | 240 | -10 | Bu | 250 |
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.