Compare vibrational frequencies for two calculations
for CH3NH2+ (methyl amine 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) |
mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
1 |
A' |
A' |
|
3293 |
3298 |
-5.1 |
0.998 |
|
1.048 |
1.049 |
-0.000 |
1.000 |
|
113.44 |
103.18 |
1.099 |
2 |
A' |
A' |
|
2988 |
3008 |
-20.5 |
0.993 |
|
1.090 |
1.073 |
0.017 |
1.016 |
|
5.60 |
11.53 |
0.486 |
3 |
A' |
A' |
|
2883 |
2845 |
38.1 |
1.013 |
|
1.041 |
1.051 |
-0.010 |
0.990 |
|
11.34 |
63.88 |
0.178 |
4 |
A' |
A' |
|
1584 |
1582 |
1.3 |
1.001 |
|
1.127 |
1.128 |
-0.002 |
0.999 |
|
51.75 |
40.74 |
1.270 |
5 |
A' |
A' |
|
1446 |
1441 |
5.2 |
1.004 |
|
1.084 |
1.104 |
-0.020 |
0.982 |
|
17.66 |
21.16 |
0.834 |
6 |
A' |
A' |
|
1401 |
1358 |
43.6 |
1.032 |
|
1.093 |
1.079 |
0.014 |
1.013 |
|
23.73 |
57.88 |
0.410 |
7 |
A' |
A' |
|
1059 |
1039 |
20.1 |
1.019 |
|
1.356 |
1.763 |
-0.407
0.769 |
|
6.83 |
6.43 |
1.063 |
8 |
A' |
A' |
|
892 |
949 |
-57.1 |
0.940 |
|
4.539 |
2.661 |
1.878
1.706 |
|
0.84 |
20.47 |
0.041 |
9 |
A' |
A' |
|
685 |
688 |
-3.4 |
0.995 |
|
1.163 |
1.150 |
0.013 |
1.011 |
|
165.44 |
188.79 |
0.876 |
10 |
A" |
A" |
|
3400 |
3411 |
-10.2 |
0.997 |
|
1.108 |
1.108 |
0.000 |
1.000 |
|
216.85 |
203.15 |
1.067 |
11 |
A" |
A" |
|
3038 |
3082 |
-43.1 |
0.986 |
|
1.113 |
1.113 |
0.001 |
1.001 |
|
3.87 |
12.61 |
0.307 |
12 |
A" |
A" |
|
1431 |
1407 |
23.9 |
1.017 |
|
1.030 |
1.029 |
0.000 |
1.000 |
|
25.19 |
31.30 |
0.805 |
scaled by |
|
|
0.8985 |
0.943 |
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.