Compare vibrational frequencies for two calculations
for BH3PH3 (borane phosphine)
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 |
|
2423 |
2440 |
-16.2 |
0.993 |
|
1.027 |
1.027 |
-0.000 |
1.000 |
|
38.22 |
32.18 |
6.04 |
1.188 |
|
|
|
|
|
2 |
A1 |
A1 |
|
2310 |
2399 |
-89.6 |
0.963 |
|
1.018 |
1.022 |
-0.004 |
0.996 |
|
85.06 |
45.79 |
39.27 |
1.858 |
|
|
|
|
|
3 |
A1 |
A1 |
|
1095 |
1093 |
2.0 |
1.002 |
|
1.129 |
1.158 |
-0.028 |
0.975 |
|
42.69 |
20.12 |
22.57 |
2.122 |
|
|
|
|
|
4 |
A1 |
A1 |
|
1020 |
1017 |
2.8 |
1.003 |
|
1.119 |
1.113 |
0.005 |
1.005 |
|
317.48 |
209.62 |
107.87 |
1.515 |
|
|
|
|
|
5 |
A1 |
A1 |
|
380 |
508 |
-127.8 |
0.748 |
|
5.265 |
4.738 |
0.527 |
1.111 |
|
9.27 |
0.40 |
8.87 |
23.009 |
|
|
|
|
|
6 |
A2 |
A2 |
|
201 |
244 |
-43.3 |
0.823 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
7 |
E |
E |
|
2428 |
2487 |
-59.6 |
0.976 |
|
1.046 |
1.111 |
-0.065 |
0.941 |
|
100.40 |
137.09 |
-36.69 |
0.732 |
|
|
|
|
|
8 |
E |
E |
|
2428 |
2487 |
-59.7 |
0.976 |
|
1.046 |
1.111 |
-0.065 |
0.941 |
|
99.99 |
137.09 |
-37.10 |
0.729 |
|
|
|
|
|
9 |
E |
E |
|
2368 |
2454 |
-85.6 |
0.965 |
|
1.115 |
1.048 |
0.066 |
1.063 |
|
149.92 |
10.84 |
139.09 |
13.834 |
|
|
|
|
|
10 |
E |
E |
|
2367 |
2454 |
-86.3 |
0.965 |
|
1.115 |
1.048 |
0.067 |
1.064 |
|
150.39 |
10.84 |
139.55 |
13.877 |
|
|
|
|
|
11 |
E |
E |
|
1139 |
1133 |
5.7 |
1.005 |
|
1.060 |
1.053 |
0.007 |
1.007 |
|
26.48 |
7.02 |
19.46 |
3.772 |
|
|
|
|
|
12 |
E |
E |
|
1139 |
1133 |
5.8 |
1.005 |
|
1.060 |
1.053 |
0.008 |
1.007 |
|
26.42 |
7.02 |
19.40 |
3.764 |
|
|
|
|
|
13 |
E |
E |
|
1124 |
1106 |
18.0 |
1.016 |
|
1.023 |
1.019 |
0.004 |
1.004 |
|
5.16 |
9.36 |
-4.20 |
0.551 |
|
|
|
|
|
14 |
E |
E |
|
1124 |
1106 |
18.1 |
1.016 |
|
1.022 |
1.019 |
0.004 |
1.004 |
|
5.22 |
9.36 |
-4.14 |
0.557 |
|
|
|
|
|
15 |
E |
E |
|
830 |
843 |
-13.2 |
0.984 |
|
1.270 |
1.309 |
-0.039 |
0.971 |
|
1.20 |
2.45 |
-1.25 |
0.489 |
|
|
|
|
|
16 |
E |
E |
|
830 |
843 |
-13.0 |
0.985 |
|
1.270 |
1.309 |
-0.039 |
0.971 |
|
1.19 |
2.45 |
-1.26 |
0.488 |
|
|
|
|
|
17 |
E |
E |
|
368 |
382 |
-14.0 |
0.963 |
|
1.048 |
1.046 |
0.002 |
1.001 |
|
4.55 |
1.47 |
3.08 |
3.094 |
|
|
|
|
|
18 |
E |
E |
|
369 |
382 |
-13.7 |
0.964 |
|
1.048 |
1.046 |
0.002 |
1.001 |
|
4.55 |
1.47 |
3.08 |
3.096 |
|
|
|
|
|
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.