Compare vibrational frequencies for two calculations
for BH3CO (Borane carbonyl)
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 |
|
2332 |
2408 |
-75.4 |
0.969 |
|
1.023 |
1.025 |
-0.002 |
0.998 |
|
26.50 |
3.51 |
22.99 |
7.548 |
|
161.04 |
169.88 |
-8.85 |
0.948 |
| 2 |
A1 |
A1 |
|
2227 |
2041 |
185.6 |
1.091 |
|
12.967 |
13.191 |
-0.223 |
0.983 |
|
347.84 |
252.94 |
94.90 |
1.375 |
|
68.85 |
130.22 |
-61.36 |
0.529 |
| 3 |
A1 |
A1 |
|
1098 |
1077 |
21.0 |
1.020 |
|
1.168 |
1.228 |
-0.061 |
0.951 |
|
74.74 |
9.07 |
65.66 |
8.238 |
|
13.51 |
31.23 |
-17.72 |
0.433 |
| 4 |
A1 |
A1 |
|
487 |
668 |
-181.6 |
0.728 |
|
5.982 |
4.693 |
1.289 |
1.275 |
|
3.87 |
35.56 |
-31.69 |
0.109 |
|
0.73 |
0.08 |
0.65 |
8.625 |
| 5 |
E |
E |
|
2393 |
2491 |
-97.1 |
0.961 |
|
1.114 |
1.112 |
0.002 |
1.002 |
|
122.34 |
46.31 |
76.03 |
2.642 |
|
78.11 |
96.21 |
-18.11 |
0.812 |
| 6 |
E |
E |
|
2393 |
2491 |
-97.1 |
0.961 |
|
1.114 |
1.112 |
0.002 |
1.002 |
|
122.34 |
46.31 |
76.03 |
2.642 |
|
78.11 |
96.21 |
-18.11 |
0.812 |
| 7 |
E |
E |
|
1126 |
1102 |
23.6 |
1.021 |
|
1.050 |
1.050 |
0.000 |
1.000 |
|
2.21 |
0.03 |
2.18 |
68.717 |
|
22.36 |
25.72 |
-3.36 |
0.869 |
| 8 |
E |
E |
|
1126 |
1102 |
23.6 |
1.021 |
|
1.050 |
1.050 |
0.000 |
1.000 |
|
2.21 |
0.03 |
2.18 |
68.717 |
|
22.36 |
25.72 |
-3.36 |
0.869 |
| 9 |
E |
E |
|
851 |
807 |
43.3 |
1.054 |
|
1.699 |
1.839 |
-0.140 |
0.924 |
|
0.16 |
1.21 |
-1.05 |
0.132 |
|
1.19 |
0.11 |
1.08 |
10.848 |
| 10 |
E |
E |
|
851 |
807 |
43.3 |
1.054 |
|
1.699 |
1.839 |
-0.140 |
0.924 |
|
0.16 |
1.21 |
-1.05 |
0.132 |
|
1.19 |
0.11 |
1.08 |
10.848 |
| 11 |
E |
E |
|
293 |
287 |
6.9 |
1.024 |
|
2.606 |
2.351 |
0.255 |
1.108 |
|
27.18 |
10.65 |
16.53 |
2.552 |
|
0.92 |
0.36 |
0.56 |
2.553 |
| 12 |
E |
E |
|
293 |
287 |
6.9 |
1.024 |
|
2.606 |
2.351 |
0.255 |
1.108 |
|
27.18 |
10.65 |
16.53 |
2.552 |
|
0.92 |
0.36 |
0.56 |
2.553 |
| 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.