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 | 3142 | 3006 | 53 | A1 | 2953 | from fit | ||
2 | A1 | 3063 | 2931 | 59 | A1 | 2872 | |||
3 | A1 | 2984 | 2855 | -7 | A1 | 2862 | |||
4 | A1 | 1542 | 1475 | -17 | A1 | 1492 | |||
5 | A1 | 1506 | 1441 | -13 | A1 | 1454 | |||
6 | A1 | 1461 | 1397 | -22 | A1 | 1419 | |||
7 | A1 | 1402 | 1341 | -30 | A1 | 1371 | |||
8 | A1 | 1194 | 1142 | -2 | A1 | 1144 | |||
9 | A1 | 1077 | 1030 | -48 | A1 | 1078 | |||
10 | A1 | 871 | 833 | -15 | A1 | 848 | |||
11 | A1 | 442 | 423 | -20 | A1 | 443 | |||
12 | A1 | 193 | 184 | -56 | A1 | 240 | |||
13 | A2 | 3145 | 3008 | 28 | A2 | 2980 | |||
14 | A2 | 3007 | 2876 | -59 | A2 | 2935 | |||
15 | A2 | 1483 | 1419 | -34 | A2 | 1453 | |||
16 | A2 | 1302 | 1245 | -31 | A2 | 1276 | |||
17 | A2 | 1175 | 1124 | -11 | A2 | 1135 | |||
18 | A2 | 820 | 785 | -9 | A2 | 794 | |||
19 | A2 | 251 | 240 | 10 | A2 | 230 | |||
20 | A2 | 100 | 96 | -41 | A2 | 137 | |||
21 | B1 | 3145 | 3009 | 28 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 3004 | 2874 | -62 | B1 | 2936 | |||
23 | B1 | 1484 | 1419 | -34 | B1 | 1453 | |||
24 | B1 | 1307 | 1251 | -27 | B1 | 1278 | |||
25 | B1 | 1205 | 1153 | -17 | B1 | 1170 | |||
26 | B1 | 833 | 797 | -26 | B1 | 823 | |||
27 | B1 | 258 | 246 | 1 | B1 | 245 | |||
28 | B1 | 106 | 101 | -25 | B1 | 126 | |||
29 | B2 | 3142 | 3006 | 53 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3063 | 2930 | 58 | B2 | 2872 | |||
31 | B2 | 2973 | 2844 | -16 | B2 | 2860 | |||
32 | B2 | 1522 | 1456 | -25 | B2 | 1481 | |||
33 | B2 | 1503 | 1438 | -16 | B2 | 1454 | |||
34 | B2 | 1418 | 1357 | -24 | B2 | 1381 | |||
35 | B2 | 1384 | 1324 | -30 | B2 | 1354 | |||
36 | B2 | 1190 | 1139 | 9 | B2 | 1130 | |||
37 | B2 | 1109 | 1061 | 14 | B2 | 1047 | |||
38 | B2 | 959 | 917 | -6 | B2 | 923 | |||
39 | B2 | 435 | 416 | -25 | B2 | 441 |
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.