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 | 3174 | 3123 | 43 | A | 3080 | A1 | ||
2 | A | 3086 | 3036 | 24 | A | 3012 | A1 | ||
3 | A | 3076 | 3027 | 15 | A | 3012 | A1 | ||
4 | A | 2944 | 2897 | -3 | A | 2900 | A1 | ||
5 | A | 1703 | 1676 | 32 | A | 1644 | A1 | ||
6 | A | 1392 | 1370 | -63 | A | 1433 | A1 | ||
7 | A | 1369 | 1347 | -66 | A | 1413 | A1 | ||
8 | A | 1259 | 1239 | -56 | A | 1295 | A1 | ||
9 | A | 1210 | 1191 | -72 | A | 1263 | A2 | ||
10 | A | 1051 | 1034 | -86 | A | 1120 | A1 | ||
11 | A | 998 | 982 | -13 | A | 995 | A2 | ||
12 | A | 904 | 890 | -28 | A | 918 | A2 | ||
13 | A | 890 | 876 | 0 | A | 876 | A1 | ||
14 | A | 675 | 665 | 103 | A | 562 | A2 | ||
15 | A | 362 | 356 | -65 | A | 421 | A1 | ||
16 | A | 287 | 282 | 145 | A | 137 | A2 | ||
17 | A | 86 | 84 | -18 | A | 102 | A1 | ||
18 | A | 3174 | 3123 | 43 | B | 3080 | B1 | ||
19 | A | 3086 | 3036 | 24 | B | 3012 | B1 | ||
20 | A | 3076 | 3026 | 14 | B | 3012 | B1 | ||
21 | A | 2996 | 2948 | -34 | B | 2982 | B2 | ||
22 | A | 1687 | 1660 | 20 | B | 1640 | B1 | ||
23 | A | 1381 | 1359 | -54 | B | 1413 | B1 | ||
24 | A | 1268 | 1248 | -66 | B | 1314 | B1 | ||
25 | A | 1234 | 1214 | -66 | B | 1280 | B1 | ||
26 | A | 1139 | 1121 | 61 | B | 1060 | B1 | ||
27 | A | 1000 | 984 | -11 | B | 995 | B1 | ||
28 | A | 966 | 950 | -45 | B | 995 | B2 | ||
29 | A | 901 | 887 | -33 | B | 920 | B2 | ||
30 | A | 855 | 842 | 82 | B | 760 | B2 | ||
31 | A | 604 | 594 | -127 | B | 721 | B2 | ||
32 | A | 441 | 434 | 13 | B | 421 | B1 | ||
33 | A | 103 | 101 | -230 | 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.