Compare vibrational frequencies for two calculations
for CH3CHCH3+ (Isopropyl cation)
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 |
|
3027 |
3069 |
-41.8 |
0.986 |
|
1.093 |
1.106 |
-0.013 |
0.988 |
|
7.10 |
16.86 |
-9.75 |
0.421 |
|
30.06 |
|
|
|
2 |
A |
A |
|
3005 |
3032 |
-27.6 |
0.991 |
|
1.108 |
1.095 |
0.013 |
1.012 |
|
1.07 |
0.71 |
0.36 |
1.509 |
|
103.02 |
|
|
|
3 |
A |
A |
|
2931 |
2971 |
-39.7 |
0.987 |
|
1.067 |
1.064 |
0.002 |
1.002 |
|
0.10 |
0.01 |
0.09 |
18.463 |
|
171.71 |
|
|
|
4 |
A |
A |
|
2784 |
2782 |
2.3 |
1.001 |
|
1.062 |
1.063 |
-0.002 |
0.998 |
|
6.72 |
9.13 |
-2.41 |
0.736 |
|
272.42 |
|
|
|
5 |
A |
A |
|
1456 |
1447 |
9.5 |
1.007 |
|
1.147 |
1.167 |
-0.020 |
0.983 |
|
12.24 |
16.81 |
-4.58 |
0.728 |
|
4.53 |
|
|
|
6 |
A |
A |
|
1376 |
1344 |
33.0 |
1.025 |
|
1.041 |
1.053 |
-0.012 |
0.988 |
|
21.06 |
20.34 |
0.72 |
1.035 |
|
10.77 |
|
|
|
7 |
A |
A |
|
1333 |
1294 |
38.8 |
1.030 |
|
1.165 |
1.239 |
-0.074 |
0.940 |
|
4.54 |
11.69 |
-7.15 |
0.388 |
|
32.02 |
|
|
|
8 |
A |
A |
|
1182 |
1186 |
-3.7 |
0.997 |
|
1.799 |
1.786 |
0.013 |
1.007 |
|
13.26 |
13.40 |
-0.14 |
0.990 |
|
3.49 |
|
|
|
9 |
A |
A |
|
855 |
896 |
-41.1 |
0.954 |
|
2.094 |
2.053 |
0.041 |
1.020 |
|
0.02 |
0.15 |
-0.13 |
0.158 |
|
2.83 |
|
|
|
10 |
A |
A |
|
659 |
600 |
58.6 |
1.098 |
|
1.274 |
1.191 |
0.084 |
1.070 |
|
2.14 |
1.02 |
1.12 |
2.096 |
|
0.42 |
|
|
|
11 |
A |
A |
|
394 |
408 |
-14.1 |
0.965 |
|
2.044 |
1.985 |
0.059 |
1.030 |
|
1.70 |
0.75 |
0.95 |
2.262 |
|
0.49 |
|
|
|
12 |
A |
A |
|
147 |
175 |
-28.3 |
0.838 |
|
1.058 |
1.068 |
-0.010 |
0.990 |
|
4.75 |
9.65 |
-4.90 |
0.492 |
|
0.64 |
|
|
|
13 |
B |
B |
|
3009 |
3068 |
-60.0 |
0.980 |
|
1.109 |
1.109 |
0.000 |
1.000 |
|
5.00 |
10.19 |
-5.19 |
0.490 |
|
30.80 |
|
|
|
14 |
B |
B |
|
2932 |
2972 |
-39.9 |
0.987 |
|
1.069 |
1.066 |
0.002 |
1.002 |
|
14.94 |
43.23 |
-28.29 |
0.346 |
|
11.39 |
|
|
|
15 |
B |
B |
|
2775 |
2766 |
9.7 |
1.004 |
|
1.059 |
1.059 |
0.000 |
1.000 |
|
122.28 |
261.50 |
-139.22 |
0.468 |
|
3.37 |
|
|
|
16 |
B |
B |
|
1484 |
1501 |
-16.7 |
0.989 |
|
1.398 |
1.727 |
-0.330 |
0.809 |
|
22.51 |
57.33 |
-34.82 |
0.393 |
|
11.56 |
|
|
|
17 |
B |
B |
|
1420 |
1408 |
12.6 |
1.009 |
|
1.147 |
1.152 |
-0.005 |
0.996 |
|
31.85 |
43.19 |
-11.34 |
0.737 |
|
13.61 |
|
|
|
18 |
B |
B |
|
1344 |
1332 |
12.0 |
1.009 |
|
1.208 |
1.149 |
0.059 |
1.051 |
|
4.08 |
8.79 |
-4.71 |
0.464 |
|
4.92 |
|
|
|
19 |
B |
B |
|
1330 |
1287 |
42.8 |
1.033 |
|
1.145 |
1.170 |
-0.025 |
0.978 |
|
134.72 |
236.15 |
-101.43 |
0.570 |
|
0.97 |
|
|
|
20 |
B |
B |
|
1189 |
1216 |
-27.3 |
0.978 |
|
1.741 |
1.538 |
0.203 |
1.132 |
|
6.26 |
12.47 |
-6.21 |
0.502 |
|
5.40 |
|
|
|
21 |
B |
B |
|
1058 |
1062 |
-4.2 |
0.996 |
|
2.084 |
1.912 |
0.172 |
1.090 |
|
70.20 |
95.81 |
-25.61 |
0.733 |
|
0.92 |
|
|
|
22 |
B |
B |
|
952 |
948 |
4.4 |
1.005 |
|
1.138 |
1.148 |
-0.010 |
0.991 |
|
3.87 |
4.43 |
-0.56 |
0.873 |
|
0.27 |
|
|
|
23 |
B |
B |
|
665 |
637 |
28.0 |
1.044 |
|
1.096 |
1.120 |
-0.024 |
0.979 |
|
42.40 |
94.39 |
-51.98 |
0.449 |
|
3.89 |
|
|
|
24 |
B |
B |
|
134 |
150 |
-15.4 |
0.897 |
|
1.208 |
1.191 |
0.017 |
1.014 |
|
1.38 |
6.58 |
-5.20 |
0.209 |
|
0.96 |
|
|
|
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.