Compare vibrational frequencies for two calculations
for NH4Cl (Ammonium chloride)
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 |
A1 |
A1 |
|
3318 |
3307 |
11.5 |
1.003 |
|
1.027 |
1.027 |
0.000 |
1.000 |
|
5.38 |
5.53 |
-0.15 |
0.973 |
|
104.79 |
|
|
|
2 |
A1 |
A1 |
|
2466 |
2207 |
258.1 |
1.117 |
|
1.039 |
1.042 |
-0.003 |
0.997 |
|
1035.31 |
1652.86 |
-617.55 |
0.626 |
|
401.69 |
|
|
|
3 |
A1 |
A1 |
|
1144 |
1151 |
-6.2 |
0.995 |
|
1.188 |
1.197 |
-0.009 |
0.993 |
|
199.93 |
134.36 |
65.57 |
1.488 |
|
0.84 |
|
|
|
4 |
A1 |
A1 |
|
165 |
198 |
-32.3 |
0.836 |
|
5.384 |
5.154 |
0.230 |
1.045 |
|
9.77 |
23.59 |
-13.82 |
0.414 |
|
0.54 |
|
|
|
5 |
E |
E |
|
3438 |
3451 |
-12.6 |
0.996 |
|
1.092 |
1.091 |
0.001 |
1.001 |
|
10.40 |
15.64 |
-5.24 |
0.665 |
|
62.62 |
|
|
|
6 |
E |
E |
|
3438 |
3451 |
-12.6 |
0.996 |
|
1.092 |
1.091 |
0.001 |
1.001 |
|
10.40 |
15.64 |
-5.24 |
0.665 |
|
62.62 |
|
|
|
7 |
E |
E |
|
1654 |
1641 |
13.1 |
1.008 |
|
1.064 |
1.063 |
0.001 |
1.001 |
|
28.88 |
29.04 |
-0.16 |
0.994 |
|
10.55 |
|
|
|
8 |
E |
E |
|
1654 |
1641 |
13.1 |
1.008 |
|
1.064 |
1.063 |
0.001 |
1.001 |
|
28.88 |
29.04 |
-0.16 |
0.994 |
|
10.55 |
|
|
|
9 |
E |
E |
|
629 |
777 |
-148.5 |
0.809 |
|
1.048 |
1.050 |
-0.002 |
0.998 |
|
110.90 |
100.23 |
10.67 |
1.106 |
|
1.80 |
|
|
|
10 |
E |
E |
|
629 |
777 |
-148.5 |
0.809 |
|
1.048 |
1.050 |
-0.002 |
0.998 |
|
110.90 |
100.23 |
10.67 |
1.106 |
|
1.80 |
|
|
|
11 |
E |
E |
|
219 |
252 |
-32.6 |
0.871 |
|
1.066 |
1.069 |
-0.003 |
0.997 |
|
22.61 |
22.21 |
0.40 |
1.018 |
|
5.36 |
|
|
|
12 |
E |
E |
|
219 |
252 |
-32.6 |
0.871 |
|
1.066 |
1.069 |
-0.003 |
0.997 |
|
22.61 |
22.21 |
0.40 |
1.018 |
|
5.36 |
|
|
|
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.