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 | 3206 | 3206 | 146 | Ag | 3060 | Ag | ||
2 | Ag | 3168 | 3168 | 137 | Ag | 3031 | Ag | ||
3 | Ag | 1645 | 1645 | 68 | Ag | 1577 | Ag | ||
4 | Ag | 1521 | 1521 | 61 | Ag | 1460 | Ag | ||
5 | Ag | 1422 | 1422 | 46 | Ag | 1376 | Ag | ||
6 | Ag | 1231 | 1231 | 86 | Ag | 1145 | Ag | ||
7 | Ag | 1054 | 1054 | 29 | Ag | 1025 | Ag | ||
8 | Ag | 783 | 783 | 25 | Ag | 758 | Ag | ||
9 | Ag | 525 | 525 | 13 | Ag | 512 | Ag | ||
10 | Au | 843 | 843 | -127 | Au | 970 | Au | ||
11 | Au | 791 | 791 | -50 | Au | 841 | Au | ||
12 | Au | 489 | 489 | -92 | Au | 581 | Au | ||
13 | Au | 181 | 181 | -14 | Au | 195 | Au | ||
14 | B1g | 869 | 869 | -74 | B1g | 943 | B2g | ||
15 | B1g | 694 | 694 | -23 | B1g | 717 | B2g | ||
16 | B1g | 366 | 366 | -20 | B1g | 386 | B2g | ||
17 | B1u | 3187 | 3187 | 122 | B1u | 3065 | B2u | ||
18 | B1u | 3164 | 3164 | 106 | B1u | 3058 | B2u | ||
19 | B1u | 1668 | 1668 | 73 | B1u | 1595 | B2u | ||
20 | B1u | 1451 | 1451 | 62 | B1u | 1389 | B2u | ||
21 | B1u | 1321 | 1321 | 56 | B1u | 1265 | B2u | ||
22 | B1u | 1179 | 1179 | 54 | B1u | 1125 | B2u | ||
23 | B1u | 821 | 821 | 68 | B1u | 753 | B2u | ||
24 | B1u | 371 | 371 | 12 | B1u | 359 | B2u | ||
25 | B2g | 876 | 876 | -104 | B2g | 980 | B3g | ||
26 | B2g | 799 | 799 | -77 | B2g | 876 | B3g | ||
27 | B2g | 435 | 435 | -335 | B2g | 770 | B3g | ||
28 | B2g | 163i | 163i | -624 | B2g | 461 | B3g | ||
29 | B2u | 3204 | 3204 | 114 | B2u | 3090 | B3u | ||
30 | B2u | 3166 | 3166 | 139 | B2u | 3027 | B3u | ||
31 | B2u | 1564 | 1564 | 58 | B2u | 1506 | B3u | ||
32 | B2u | 1399 | 1399 | 38 | B2u | 1361 | B3u | ||
33 | B2u | 1251 | 1251 | 42 | B2u | 1209 | B3u | ||
34 | B2u | 1183 | 1183 | 45 | B2u | 1138 | B3u | ||
35 | B2u | 1032 | 1032 | 24 | B2u | 1008 | B3u | ||
36 | B2u | 644 | 644 | 26 | B2u | 618 | B3u | ||
37 | B3g | 3187 | 3187 | 95 | B3g | 3092 | B1g | ||
38 | B3g | 3163 | 3163 | 103 | B3g | 3060 | B1g | ||
39 | B3g | 1703 | 1703 | 79 | B3g | 1624 | B1g | ||
40 | B3g | 1518 | 1518 | 80 | B3g | 1438 | B1g | ||
41 | B3g | 1300 | 1300 | 61 | B3g | 1239 | B1g | ||
42 | B3g | 1207 | 1207 | 49 | B3g | 1158 | B1g | ||
43 | B3g | 964 | 964 | 29 | B3g | 935 | B1g | ||
44 | B3g | 527 | 527 | 21 | B3g | 506 | B1g | ||
45 | B3u | 869 | 869 | -89 | B3u | 958 | B1u | ||
46 | B3u | 740 | 740 | -42 | B3u | 782 | B1u | ||
47 | B3u | 440 | 440 | -36 | B3u | 476 | B1u | ||
48 | B3u | 163 | 163 | -13 | 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.