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 | A | 3256 | 3087 | 7 | A | 3080 | A1 | ||
2 | A | 3180 | 3015 | 3 | A | 3012 | A1 | ||
3 | A | 3167 | 3002 | -10 | A | 3012 | A1 | ||
4 | A | 3059 | 2900 | -0 | A | 2900 | A1 | ||
5 | A | 1696 | 1608 | -36 | A | 1644 | A1 | ||
6 | A | 1562 | 1481 | 48 | A | 1433 | A1 | ||
7 | A | 1534 | 1454 | 41 | A | 1413 | A1 | ||
8 | A | 1374 | 1303 | 8 | A | 1295 | A1 | ||
9 | A | 1315 | 1247 | -16 | A | 1263 | A2 | ||
10 | A | 1125 | 1067 | -53 | A | 1120 | A1 | ||
11 | A | 1047 | 993 | -2 | A | 995 | A2 | ||
12 | A | 964 | 914 | -4 | A | 918 | A2 | ||
13 | A | 929 | 881 | 5 | A | 876 | A1 | ||
14 | A | 684 | 649 | 87 | A | 562 | A2 | ||
15 | A | 382 | 362 | -59 | A | 421 | A1 | ||
16 | A | 313 | 296 | 159 | A | 137 | A2 | ||
17 | A | 84 | 80 | -22 | A | 102 | A1 | ||
18 | A | 3256 | 3087 | 7 | B | 3080 | B1 | ||
19 | A | 3180 | 3014 | 2 | B | 3012 | B1 | ||
20 | A | 3167 | 3002 | -10 | B | 3012 | B1 | ||
21 | A | 3107 | 2946 | -36 | B | 2982 | B2 | ||
22 | A | 1682 | 1595 | -45 | B | 1640 | B1 | ||
23 | A | 1525 | 1445 | 32 | B | 1413 | B1 | ||
24 | A | 1376 | 1305 | -9 | B | 1314 | B1 | ||
25 | A | 1362 | 1291 | 11 | B | 1280 | B1 | ||
26 | A | 1201 | 1138 | 78 | B | 1060 | B1 | ||
27 | A | 1048 | 993 | -2 | B | 995 | B1 | ||
28 | A | 966 | 915 | -80 | B | 995 | B2 | ||
29 | A | 962 | 912 | -8 | B | 920 | B2 | ||
30 | A | 925 | 877 | 117 | B | 760 | B2 | ||
31 | A | 616 | 584 | -137 | B | 721 | B2 | ||
32 | A | 463 | 439 | 18 | B | 421 | B1 | ||
33 | A | 88 | 83 | -248 | B | 331 | B2 |
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.