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 | A1 | 3249 | 3128 | 31 | A1 | 3097 | |||
2 | A1 | 3177 | 3058 | 43 | A1 | 3015 | |||
3 | A1 | 3166 | 3047 | 17 | A1 | 3030 | |||
4 | A1 | 3156 | 3037 | 22 | A1 | 3015 | |||
5 | A1 | 1684 | 1621 | -1 | A1 | 1622 | |||
6 | A1 | 1619 | 1558 | -12 | A1 | 1570 | |||
7 | A1 | 1445 | 1391 | -1 | A1 | 1392 | |||
8 | A1 | 1347 | 1297 | -17 | A1 | 1314 | |||
9 | A1 | 1290 | 1241 | 59 | A1 | 1182 | |||
10 | A1 | 1100 | 1059 | -24 | A1 | 1083 | |||
11 | A1 | 897 | 863 | -273 | A1 | 1136 | |||
12 | A1 | 387 | 372 | -21 | A1 | 393 | |||
13 | A1 | 159 | 153 | -14 | A1 | 167 | |||
14 | A2 | 1037 | 998 | 20 | A2 | 978 | |||
15 | A2 | 972 | 936 | 16 | A2 | 920 | |||
16 | A2 | 925 | 890 | 7 | A2 | 883 | |||
17 | A2 | 725 | 697 | -12 | A2 | 709 | |||
18 | A2 | 327 | 315 | -16 | A2 | 331 | |||
19 | A2 | 155 | 149 | -115 | A2 | 264 | |||
20 | B1 | 1024 | 986 | -4 | B1 | 990 | |||
21 | B1 | 928 | 893 | -17 | B1 | 910 | |||
22 | B1 | 844 | 813 | -5 | B1 | 818 | |||
23 | B1 | 600 | 577 | -12 | B1 | 589 | |||
24 | B1 | 104 | 100 | -258 | B1 | 358 | |||
25 | B2 | 3249 | 3127 | 27 | B2 | 3100 | |||
26 | B2 | 3165 | 3047 | -33 | B2 | 3080 | |||
27 | B2 | 3155 | 3037 | -13 | B2 | 3050 | |||
28 | B2 | 3145 | 3027 | -23 | B2 | 3050 | |||
29 | B2 | 1678 | 1615 | 3 | B2 | 1612 | |||
30 | B2 | 1501 | 1445 | -7 | B2 | 1452 | |||
31 | B2 | 1394 | 1342 | -13 | B2 | 1355 | |||
32 | B2 | 1311 | 1262 | -18 | B2 | 1280 | |||
33 | B2 | 1219 | 1174 | 26 | B2 | 1148 | |||
34 | B2 | 967 | 930 | -20 | B2 | 950 | |||
35 | B2 | 683 | 657 | 178 | B2 | 479 | |||
36 | B2 | 341 | 328 | 85 | B2 | 243 |
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.