Compare vibrational frequencies for two calculations
for CH3CHCHCH2 (methylallyl radical)
A =
HF/6-31G*
B =
MP2/6-31G*
scale factors=0.8985, 0.943
|
symmetry |
|
frequency (cm-1) |
|
reduced mass (amu) |
|
IR Intensity (km mol-1) |
|
Raman Activity (Å4/u) |
mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
1 |
A' |
A' |
|
3073 |
3145 |
-72.1 |
0.977 |
|
1.118 |
1.118 |
0.000 |
1.000 |
|
22.24 |
9.48 |
12.77 |
2.347 |
|
|
|
|
|
2 |
A' |
A' |
|
2992 |
3048 |
-55.7 |
0.982 |
|
1.067 |
1.058 |
0.010 |
1.009 |
|
22.24 |
10.13 |
12.10 |
2.194 |
|
|
|
|
|
3 |
A' |
A' |
|
2990 |
3039 |
-48.6 |
0.984 |
|
1.085 |
1.086 |
-0.001 |
0.999 |
|
38.04 |
22.85 |
15.19 |
1.665 |
|
|
|
|
|
4 |
A' |
A' |
|
2981 |
3023 |
-42.0 |
0.986 |
|
1.078 |
1.089 |
-0.011 |
0.990 |
|
6.86 |
7.99 |
-1.14 |
0.858 |
|
|
|
|
|
5 |
A' |
A' |
|
2934 |
3009 |
-74.9 |
0.975 |
|
1.100 |
1.101 |
-0.001 |
0.999 |
|
27.00 |
10.57 |
16.43 |
2.555 |
|
|
|
|
|
6 |
A' |
A' |
|
2861 |
2909 |
-47.3 |
0.984 |
|
1.038 |
1.037 |
0.001 |
1.001 |
|
43.04 |
26.80 |
16.25 |
1.606 |
|
|
|
|
|
7 |
A' |
A' |
|
1482 |
1488 |
-6.5 |
0.996 |
|
1.302 |
1.357 |
-0.055 |
0.960 |
|
2.94 |
7.49 |
-4.54 |
0.393 |
|
|
|
|
|
8 |
A' |
A' |
|
1476 |
1469 |
7.2 |
1.005 |
|
1.238 |
1.200 |
0.038 |
1.032 |
|
3.08 |
1.24 |
1.83 |
2.473 |
|
|
|
|
|
9 |
A' |
A' |
|
1447 |
1441 |
6.4 |
1.004 |
|
1.458 |
1.665 |
-0.207 |
0.876 |
|
5.07 |
13.60 |
-8.52 |
0.373 |
|
|
|
|
|
10 |
A' |
A' |
|
1407 |
1390 |
17.0 |
1.012 |
|
1.238 |
1.259 |
-0.021 |
0.983 |
|
1.57 |
2.02 |
-0.45 |
0.779 |
|
|
|
|
|
11 |
A' |
A' |
|
1307 |
1314 |
-6.8 |
0.995 |
|
1.323 |
1.428 |
-0.105 |
0.927 |
|
1.01 |
0.03 |
0.98 |
35.939 |
|
|
|
|
|
12 |
A' |
A' |
|
1215 |
1269 |
-54.4 |
0.957 |
|
2.322 |
1.842 |
0.480 |
1.261 |
|
1.20 |
1.91 |
-0.71 |
0.628 |
|
|
|
|
|
13 |
A' |
A' |
|
1129 |
1129 |
-0.1 |
1.000 |
|
2.010 |
2.022 |
-0.012 |
0.994 |
|
0.21 |
0.21 |
0.00 |
1.015 |
|
|
|
|
|
14 |
A' |
A' |
|
1082 |
1098 |
-16.2 |
0.985 |
|
2.659 |
2.539 |
0.119 |
1.047 |
|
0.19 |
0.52 |
-0.33 |
0.362 |
|
|
|
|
|
15 |
A' |
A' |
|
963 |
970 |
-7.3 |
0.992 |
|
1.195 |
1.201 |
-0.006 |
0.995 |
|
1.52 |
5.00 |
-3.48 |
0.304 |
|
|
|
|
|
16 |
A' |
A' |
|
836 |
864 |
-27.5 |
0.968 |
|
1.875 |
1.804 |
0.071 |
1.039 |
|
1.93 |
4.20 |
-2.27 |
0.459 |
|
|
|
|
|
17 |
A' |
A' |
|
476 |
492 |
-16.0 |
0.967 |
|
2.807 |
2.731 |
0.076 |
1.028 |
|
0.44 |
0.68 |
-0.24 |
0.648 |
|
|
|
|
|
18 |
A' |
A' |
|
274 |
279 |
-5.0 |
0.982 |
|
2.312 |
2.287 |
0.025 |
1.011 |
|
0.11 |
0.17 |
-0.05 |
0.673 |
|
|
|
|
|
19 |
A" |
A" |
|
2899 |
2971 |
-71.7 |
0.976 |
|
1.101 |
1.101 |
0.000 |
1.000 |
|
42.26 |
18.67 |
23.59 |
2.263 |
|
|
|
|
|
20 |
A" |
A" |
|
1459 |
1452 |
7.5 |
1.005 |
|
1.047 |
1.048 |
-0.001 |
0.999 |
|
4.15 |
6.39 |
-2.24 |
0.650 |
|
|
|
|
|
21 |
A" |
A" |
|
1006 |
1013 |
-7.0 |
0.993 |
|
1.371 |
1.409 |
-0.039 |
0.973 |
|
0.09 |
2.47 |
-2.38 |
0.035 |
|
|
|
|
|
22 |
A" |
A" |
|
919 |
984 |
-65.0 |
0.934 |
|
1.139 |
1.136 |
0.003 |
1.002 |
|
25.61 |
24.88 |
0.73 |
1.029 |
|
|
|
|
|
23 |
A" |
A" |
|
702 |
750 |
-47.9 |
0.936 |
|
1.508 |
1.547 |
-0.039 |
0.975 |
|
50.73 |
53.03 |
-2.30 |
0.957 |
|
|
|
|
|
24 |
A" |
A" |
|
671 |
722 |
-51.4 |
0.929 |
|
1.229 |
1.196 |
0.032 |
1.027 |
|
0.04 |
2.27 |
-2.23 |
0.017 |
|
|
|
|
|
25 |
A" |
A" |
|
501 |
538 |
-36.8 |
0.932 |
|
1.177 |
1.177 |
-0.000 |
1.000 |
|
4.42 |
4.86 |
-0.44 |
0.909 |
|
|
|
|
|
26 |
A" |
A" |
|
198 |
218 |
-20.2 |
0.907 |
|
2.377 |
2.296 |
0.082 |
1.036 |
|
1.50 |
1.65 |
-0.15 |
0.912 |
|
|
|
|
|
27 |
A" |
A" |
|
123 |
145 |
-22.0 |
0.848 |
|
1.186 |
1.198 |
-0.012 |
0.990 |
|
0.38 |
0.70 |
-0.31 |
0.553 |
|
|
|
|
|
scaled by |
|
|
0.8985 |
0.943 |
19 08 20 15 07
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.