Compare vibrational frequencies for two calculations
for C5H11 (2-Methylbut-2-yl 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 |
|
2944 |
3021 |
-76.5 |
0.975 |
|
1.101 |
1.103 |
-0.002 |
0.999 |
|
50.11 |
26.24 |
23.88 |
1.910 |
|
|
|
|
|
2 |
A |
A |
|
2936 |
3013 |
-76.7 |
0.975 |
|
1.103 |
1.103 |
-0.000 |
1.000 |
|
74.62 |
18.99 |
55.63 |
3.929 |
|
|
|
|
|
3 |
A |
A |
|
2932 |
3009 |
-77.1 |
0.974 |
|
1.103 |
1.103 |
0.001 |
1.001 |
|
72.15 |
37.95 |
34.20 |
1.901 |
|
|
|
|
|
4 |
A |
A |
|
2929 |
3001 |
-72.4 |
0.976 |
|
1.103 |
1.103 |
0.000 |
1.000 |
|
16.82 |
18.67 |
-1.85 |
0.901 |
|
|
|
|
|
5 |
A |
A |
|
2906 |
2965 |
-58.6 |
0.980 |
|
1.075 |
1.080 |
-0.005 |
0.995 |
|
43.28 |
20.78 |
22.50 |
2.082 |
|
|
|
|
|
6 |
A |
A |
|
2896 |
2956 |
-59.5 |
0.980 |
|
1.076 |
1.082 |
-0.006 |
0.995 |
|
35.53 |
23.22 |
12.30 |
1.530 |
|
|
|
|
|
7 |
A |
A |
|
2885 |
2935 |
-50.1 |
0.983 |
|
1.081 |
1.090 |
-0.009 |
0.992 |
|
16.82 |
20.48 |
-3.66 |
0.821 |
|
|
|
|
|
8 |
A |
A |
|
2878 |
2931 |
-52.8 |
0.982 |
|
1.043 |
1.036 |
0.007 |
1.007 |
|
35.41 |
20.58 |
14.83 |
1.721 |
|
|
|
|
|
9 |
A |
A |
|
2825 |
2866 |
-41.7 |
0.985 |
|
1.060 |
1.052 |
0.008 |
1.008 |
|
78.01 |
37.29 |
40.73 |
2.092 |
|
|
|
|
|
10 |
A |
A |
|
2819 |
2863 |
-43.9 |
0.985 |
|
1.058 |
1.052 |
0.006 |
1.006 |
|
28.91 |
24.02 |
4.89 |
1.204 |
|
|
|
|
|
11 |
A |
A |
|
2803 |
2839 |
-36.2 |
0.987 |
|
1.073 |
1.070 |
0.003 |
1.003 |
|
39.41 |
32.71 |
6.70 |
1.205 |
|
|
|
|
|
12 |
A |
A |
|
1487 |
1485 |
2.4 |
1.002 |
|
1.057 |
1.053 |
0.004 |
1.004 |
|
0.79 |
1.55 |
-0.76 |
0.509 |
|
|
|
|
|
13 |
A |
A |
|
1480 |
1477 |
2.8 |
1.002 |
|
1.051 |
1.047 |
0.004 |
1.004 |
|
4.56 |
6.60 |
-2.04 |
0.691 |
|
|
|
|
|
14 |
A |
A |
|
1474 |
1471 |
2.8 |
1.002 |
|
1.051 |
1.061 |
-0.010 |
0.990 |
|
5.09 |
3.06 |
2.04 |
1.666 |
|
|
|
|
|
15 |
A |
A |
|
1472 |
1464 |
7.9 |
1.005 |
|
1.055 |
1.056 |
-0.001 |
0.999 |
|
9.72 |
18.16 |
-8.44 |
0.535 |
|
|
|
|
|
16 |
A |
A |
|
1467 |
1461 |
6.2 |
1.004 |
|
1.061 |
1.062 |
-0.001 |
0.999 |
|
1.29 |
1.81 |
-0.52 |
0.713 |
|
|
|
|
|
17 |
A |
A |
|
1461 |
1452 |
8.5 |
1.006 |
|
1.057 |
1.062 |
-0.005 |
0.995 |
|
1.12 |
2.57 |
-1.44 |
0.438 |
|
|
|
|
|
18 |
A |
A |
|
1456 |
1449 |
7.8 |
1.005 |
|
1.062 |
1.065 |
-0.002 |
0.998 |
|
0.53 |
0.52 |
0.02 |
1.032 |
|
|
|
|
|
19 |
A |
A |
|
1411 |
1391 |
20.1 |
1.014 |
|
1.230 |
1.236 |
-0.006 |
0.995 |
|
2.80 |
4.62 |
-1.82 |
0.606 |
|
|
|
|
|
20 |
A |
A |
|
1406 |
1385 |
20.6 |
1.015 |
|
1.277 |
1.276 |
0.001 |
1.001 |
|
0.80 |
2.39 |
-1.59 |
0.336 |
|
|
|
|
|
21 |
A |
A |
|
1397 |
1377 |
20.1 |
1.015 |
|
1.315 |
1.376 |
-0.061 |
0.956 |
|
1.97 |
5.77 |
-3.80 |
0.341 |
|
|
|
|
|
22 |
A |
A |
|
1363 |
1347 |
15.8 |
1.012 |
|
1.532 |
1.734 |
-0.201 |
0.884 |
|
0.54 |
0.15 |
0.39 |
3.565 |
|
|
|
|
|
23 |
A |
A |
|
1279 |
1280 |
-0.9 |
0.999 |
|
1.401 |
2.293 |
-0.892 |
0.611 |
|
0.80 |
1.03 |
-0.23 |
0.775 |
|
|
|
|
|
24 |
A |
A |
|
1247 |
1250 |
-3.4 |
0.997 |
|
2.051 |
1.362 |
0.689 |
1.506 |
|
5.61 |
4.98 |
0.64 |
1.128 |
|
|
|
|
|
25 |
A |
A |
|
1208 |
1219 |
-11.4 |
0.991 |
|
2.367 |
2.153 |
0.213 |
1.099 |
|
5.35 |
5.30 |
0.05 |
1.009 |
|
|
|
|
|
26 |
A |
A |
|
1093 |
1095 |
-2.2 |
0.998 |
|
1.675 |
1.707 |
-0.032 |
0.981 |
|
1.83 |
0.92 |
0.92 |
1.997 |
|
|
|
|
|
27 |
A |
A |
|
1033 |
1047 |
-13.4 |
0.987 |
|
1.875 |
2.329 |
-0.453 |
0.805 |
|
0.66 |
0.36 |
0.30 |
1.815 |
|
|
|
|
|
28 |
A |
A |
|
1012 |
1020 |
-8.2 |
0.992 |
|
1.653 |
1.522 |
0.131 |
1.086 |
|
2.32 |
4.66 |
-2.34 |
0.497 |
|
|
|
|
|
29 |
A |
A |
|
976 |
971 |
4.7 |
1.005 |
|
1.312 |
1.240 |
0.072 |
1.058 |
|
0.53 |
0.95 |
-0.42 |
0.556 |
|
|
|
|
|
30 |
A |
A |
|
962 |
962 |
0.6 |
1.001 |
|
1.347 |
1.306 |
0.041 |
1.031 |
|
1.10 |
1.59 |
-0.50 |
0.689 |
|
|
|
|
|
31 |
A |
A |
|
925 |
920 |
4.5 |
1.005 |
|
1.242 |
1.859 |
-0.617 |
0.668 |
|
0.13 |
0.54 |
-0.41 |
0.246 |
|
|
|
|
|
32 |
A |
A |
|
902 |
917 |
-14.8 |
0.984 |
|
2.049 |
1.230 |
0.819 |
1.666 |
|
0.28 |
0.25 |
0.03 |
1.119 |
|
|
|
|
|
33 |
A |
A |
|
751 |
750 |
1.0 |
1.001 |
|
1.174 |
1.171 |
0.003 |
1.002 |
|
0.79 |
1.36 |
-0.58 |
0.578 |
|
|
|
|
|
34 |
A |
A |
|
700 |
722 |
-21.6 |
0.970 |
|
3.030 |
2.996 |
0.034 |
1.011 |
|
1.26 |
1.52 |
-0.27 |
0.826 |
|
|
|
|
|
35 |
A |
A |
|
428 |
439 |
-11.1 |
0.975 |
|
2.631 |
2.590 |
0.041 |
1.016 |
|
0.45 |
0.75 |
-0.30 |
0.594 |
|
|
|
|
|
36 |
A |
A |
|
361 |
368 |
-7.4 |
0.980 |
|
2.151 |
2.090 |
0.061 |
1.029 |
|
0.12 |
0.05 |
0.07 |
2.549 |
|
|
|
|
|
37 |
A |
A |
|
297 |
298 |
-1.0 |
0.997 |
|
1.959 |
1.803 |
0.156 |
1.086 |
|
1.43 |
2.13 |
-0.70 |
0.673 |
|
|
|
|
|
38 |
A |
A |
|
263 |
277 |
-13.6 |
0.951 |
|
1.609 |
1.617 |
-0.007 |
0.995 |
|
0.03 |
0.00 |
0.02 |
7.618 |
|
|
|
|
|
39 |
A |
A |
|
202 |
209 |
-6.7 |
0.968 |
|
1.556 |
1.566 |
-0.011 |
0.993 |
|
0.60 |
0.88 |
-0.28 |
0.683 |
|
|
|
|
|
40 |
A |
A |
|
130 |
146 |
-15.7 |
0.892 |
|
1.055 |
1.060 |
-0.005 |
0.995 |
|
0.01 |
0.01 |
0.01 |
2.049 |
|
|
|
|
|
41 |
A |
A |
|
118 |
134 |
-16.4 |
0.878 |
|
1.089 |
1.089 |
-0.001 |
0.999 |
|
0.05 |
0.05 |
0.01 |
1.124 |
|
|
|
|
|
42 |
A |
A |
|
44 |
65 |
-20.9 |
0.679 |
|
1.830 |
1.892 |
-0.062 |
0.967 |
|
0.04 |
0.07 |
-0.03 |
0.552 |
|
|
|
|
|
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.