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 | 3219 | 3113 | 16 | A1 | 3097 | |||
2 | A1 | 3158 | 3054 | 39 | A1 | 3015 | |||
3 | A1 | 3144 | 3041 | 11 | A1 | 3030 | |||
4 | A1 | 3132 | 3028 | 13 | A1 | 3015 | |||
5 | A1 | 1682 | 1627 | 5 | A1 | 1622 | |||
6 | A1 | 1620 | 1566 | -4 | A1 | 1570 | |||
7 | A1 | 1439 | 1392 | -0 | A1 | 1392 | |||
8 | A1 | 1347 | 1302 | -12 | A1 | 1314 | |||
9 | A1 | 1287 | 1244 | 62 | A1 | 1182 | |||
10 | A1 | 1104 | 1068 | -15 | A1 | 1083 | |||
11 | A1 | 895 | 866 | -270 | A1 | 1136 | |||
12 | A1 | 396 | 383 | -10 | A1 | 393 | |||
13 | A1 | 164 | 158 | -9 | A1 | 167 | |||
14 | A2 | 1043 | 1009 | 31 | A2 | 978 | |||
15 | A2 | 991 | 958 | 38 | A2 | 920 | |||
16 | A2 | 940 | 909 | 26 | A2 | 883 | |||
17 | A2 | 735 | 711 | 2 | A2 | 709 | |||
18 | A2 | 334 | 323 | -8 | A2 | 331 | |||
19 | A2 | 153 | 148 | -116 | A2 | 264 | |||
20 | B1 | 1030 | 996 | 6 | B1 | 990 | |||
21 | B1 | 944 | 913 | 3 | B1 | 910 | |||
22 | B1 | 850 | 822 | 4 | B1 | 818 | |||
23 | B1 | 607 | 587 | -2 | B1 | 589 | |||
24 | B1 | 104 | 101 | -257 | B1 | 358 | |||
25 | B2 | 3219 | 3112 | 12 | B2 | 3100 | |||
26 | B2 | 3144 | 3040 | -40 | B2 | 3080 | |||
27 | B2 | 3132 | 3029 | -21 | B2 | 3050 | |||
28 | B2 | 3123 | 3020 | -30 | B2 | 3050 | |||
29 | B2 | 1674 | 1619 | 7 | B2 | 1612 | |||
30 | B2 | 1491 | 1442 | -10 | B2 | 1452 | |||
31 | B2 | 1393 | 1347 | -8 | B2 | 1355 | |||
32 | B2 | 1313 | 1269 | -11 | B2 | 1280 | |||
33 | B2 | 1215 | 1175 | 27 | B2 | 1148 | |||
34 | B2 | 968 | 936 | -14 | B2 | 950 | |||
35 | B2 | 689 | 666 | 187 | B2 | 479 | |||
36 | B2 | 353 | 341 | 98 | 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.