Compare vibrational frequencies for two calculations
for BH3NH3 (borane ammonia)
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 |
3290 |
27.5 |
1.008 |
|
1.029 |
1.028 |
0.001 |
1.001 |
|
14.02 |
9.95 |
4.07 |
1.409 |
|
77.14 |
78.64 |
-1.50 |
0.981 |
2 |
A1 |
A1 |
|
2300 |
2389 |
-89.4 |
0.963 |
|
1.020 |
1.022 |
-0.002 |
0.998 |
|
88.38 |
67.77 |
20.60 |
1.304 |
|
|
105.18 |
|
|
3 |
A1 |
A1 |
|
1333 |
1320 |
13.8 |
1.010 |
|
1.187 |
1.186 |
0.001 |
1.001 |
|
181.19 |
150.32 |
30.86 |
1.205 |
|
2.07 |
4.37 |
-2.30 |
0.474 |
4 |
A1 |
A1 |
|
1150 |
1161 |
-11.7 |
0.990 |
|
1.140 |
1.153 |
-0.013 |
0.989 |
|
173.52 |
108.61 |
64.91 |
1.598 |
|
|
6.13 |
|
|
5 |
A1 |
A1 |
|
543 |
635 |
-91.8 |
0.855 |
|
4.967 |
4.720 |
0.247 |
1.052 |
|
34.66 |
14.29 |
20.38 |
2.426 |
|
2.32 |
3.25 |
-0.93 |
0.713 |
6 |
A2 |
A2 |
|
228 |
255 |
-26.6 |
0.896 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
0.00 |
|
|
7 |
E |
E |
|
3430 |
3420 |
9.6 |
1.003 |
|
1.094 |
1.092 |
0.001 |
1.001 |
|
42.17 |
40.58 |
1.59 |
1.039 |
|
46.22 |
42.71 |
3.51 |
1.082 |
8 |
E |
E |
|
3428 |
3420 |
8.0 |
1.002 |
|
1.094 |
1.092 |
0.001 |
1.001 |
|
42.13 |
40.58 |
1.55 |
1.038 |
|
|
42.71 |
|
|
9 |
E |
E |
|
2340 |
2461 |
-120.5 |
0.951 |
|
1.118 |
1.119 |
-0.000 |
1.000 |
|
322.37 |
226.03 |
96.34 |
1.426 |
|
50.71 |
45.00 |
5.71 |
1.127 |
10 |
E |
E |
|
2340 |
2461 |
-120.8 |
0.951 |
|
1.118 |
1.119 |
-0.000 |
1.000 |
|
322.40 |
226.03 |
96.38 |
1.426 |
|
|
45.00 |
|
|
11 |
E |
E |
|
1651 |
1636 |
15.1 |
1.009 |
|
1.056 |
1.055 |
0.001 |
1.001 |
|
35.57 |
34.05 |
1.52 |
1.045 |
|
7.19 |
8.20 |
-1.01 |
0.877 |
12 |
E |
E |
|
1651 |
1636 |
15.3 |
1.009 |
|
1.056 |
1.055 |
0.001 |
1.001 |
|
35.56 |
34.05 |
1.51 |
1.044 |
|
|
8.20 |
|
|
13 |
E |
E |
|
1162 |
1167 |
-4.7 |
0.996 |
|
1.076 |
1.066 |
0.009 |
1.009 |
|
16.16 |
5.80 |
10.37 |
2.789 |
|
16.37 |
17.12 |
-0.75 |
0.956 |
14 |
E |
E |
|
1162 |
1167 |
-4.6 |
0.996 |
|
1.076 |
1.066 |
0.009 |
1.009 |
|
16.17 |
5.80 |
10.38 |
2.790 |
|
|
17.12 |
|
|
15 |
E |
E |
|
1017 |
1036 |
-19.0 |
0.982 |
|
1.301 |
1.327 |
-0.026 |
0.980 |
|
54.49 |
45.10 |
9.40 |
1.208 |
|
15.63 |
14.34 |
1.29 |
1.090 |
16 |
E |
E |
|
1018 |
1036 |
-18.7 |
0.982 |
|
1.301 |
1.327 |
-0.026 |
0.980 |
|
54.52 |
45.10 |
9.42 |
1.209 |
|
|
14.34 |
|
|
17 |
E |
E |
|
611 |
623 |
-11.6 |
0.981 |
|
1.044 |
1.045 |
-0.001 |
0.999 |
|
2.07 |
3.02 |
-0.95 |
0.686 |
|
0.92 |
0.81 |
0.11 |
1.135 |
18 |
E |
E |
|
612 |
623 |
-10.7 |
0.983 |
|
1.044 |
1.045 |
-0.001 |
0.999 |
|
2.05 |
3.02 |
-0.97 |
0.679 |
|
|
0.81 |
|
|
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.