Compare vibrational frequencies for two calculations
for CH3BH2 (methylborane)
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 |
A' |
A' |
|
2904 |
2987 |
-83.7 |
0.972 |
|
1.074 |
1.079 |
-0.005 |
0.995 |
|
25.11 |
10.85 |
14.26 |
2.315 |
|
|
|
|
|
2 |
A' |
A' |
|
2829 |
2891 |
-62.1 |
0.979 |
|
1.057 |
1.052 |
0.005 |
1.005 |
|
8.97 |
2.09 |
6.88 |
4.285 |
|
|
|
|
|
3 |
A' |
A' |
|
2428 |
2511 |
-82.7 |
0.967 |
|
1.054 |
1.055 |
-0.001 |
0.999 |
|
125.39 |
99.13 |
26.27 |
1.265 |
|
|
|
|
|
4 |
A' |
A' |
|
1458 |
1458 |
-0.2 |
1.000 |
|
1.065 |
1.072 |
-0.007 |
0.993 |
|
1.71 |
2.97 |
-1.26 |
0.576 |
|
|
|
|
|
5 |
A' |
A' |
|
1336 |
1320 |
16.0 |
1.012 |
|
1.310 |
1.365 |
-0.055 |
0.959 |
|
48.31 |
65.63 |
-17.32 |
0.736 |
|
|
|
|
|
6 |
A' |
A' |
|
1218 |
1229 |
-11.6 |
0.991 |
|
1.176 |
1.175 |
0.002 |
1.001 |
|
53.60 |
28.97 |
24.63 |
1.850 |
|
|
|
|
|
7 |
A' |
A' |
|
1050 |
1066 |
-15.7 |
0.985 |
|
1.485 |
1.481 |
0.004 |
1.003 |
|
97.04 |
77.62 |
19.42 |
1.250 |
|
|
|
|
|
8 |
A' |
A' |
|
893 |
937 |
-44.2 |
0.953 |
|
2.501 |
2.315 |
0.186 |
1.080 |
|
11.13 |
10.86 |
0.26 |
1.024 |
|
|
|
|
|
9 |
A' |
A' |
|
590 |
564 |
26.4 |
1.047 |
|
1.132 |
1.132 |
0.000 |
1.000 |
|
1.56 |
0.43 |
1.13 |
3.647 |
|
|
|
|
|
10 |
A" |
A" |
|
2940 |
3035 |
-95.5 |
0.969 |
|
1.104 |
1.105 |
-0.001 |
0.999 |
|
32.21 |
12.99 |
19.22 |
2.479 |
|
|
|
|
|
11 |
A" |
A" |
|
2483 |
2584 |
-100.6 |
0.961 |
|
1.128 |
1.128 |
-0.000 |
1.000 |
|
204.68 |
150.76 |
53.92 |
1.358 |
|
|
|
|
|
12 |
A" |
A" |
|
1430 |
1425 |
4.1 |
1.003 |
|
1.041 |
1.040 |
0.001 |
1.001 |
|
3.19 |
4.48 |
-1.29 |
0.711 |
|
|
|
|
|
13 |
A" |
A" |
|
1036 |
1044 |
-8.5 |
0.992 |
|
1.457 |
1.465 |
-0.007 |
0.995 |
|
23.81 |
21.37 |
2.45 |
1.114 |
|
|
|
|
|
14 |
A" |
A" |
|
655 |
669 |
-14.0 |
0.979 |
|
1.052 |
1.050 |
0.002 |
1.002 |
|
2.20 |
0.65 |
1.55 |
3.396 |
|
|
|
|
|
15 |
A" |
A" |
|
102 |
126 |
-24.5 |
0.806 |
|
1.010 |
1.011 |
-0.001 |
0.999 |
|
0.75 |
1.54 |
-0.79 |
0.485 |
|
|
|
|
|
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.