Compare vibrational frequencies for two calculations
for H2COO (Dioxymethyl radical)
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' |
|
3085 |
3207 |
-122.1 |
0.962 |
|
1.127 |
1.132 |
-0.005 |
0.995 |
|
3.01 |
1.01 |
2.00 |
2.973 |
|
|
|
|
|
2 |
A' |
A' |
|
2970 |
3041 |
-71.2 |
0.977 |
|
1.055 |
1.041 |
0.014 |
1.013 |
|
13.92 |
13.23 |
0.70 |
1.053 |
|
|
|
|
|
3 |
A' |
A' |
|
1740 |
1412 |
327.2 |
1.232 |
|
6.967 |
1.258 |
5.709 |
5.538 |
|
111.46 |
0.99 |
110.47 |
112.502 |
|
|
|
|
|
4 |
A' |
A' |
|
1440 |
1238 |
202.3 |
1.163 |
|
1.118 |
2.257 |
-1.139 |
0.495 |
|
18.35 |
40.90 |
-22.55 |
0.449 |
|
|
|
|
|
5 |
A' |
A' |
|
1221 |
1129 |
91.3 |
1.081 |
|
1.408 |
3.539 |
-2.131 |
0.398 |
|
17.92 |
280.22 |
-262.30 |
0.064 |
|
|
|
|
|
6 |
A' |
A' |
|
471 |
1040 |
-569.2 |
0.453 |
|
11.188 |
3.991 |
7.196 |
2.803 |
|
35.33 |
572.58 |
-537.25 |
0.062 |
|
|
|
|
|
7 |
A' |
A' |
|
408 |
528 |
-120.0 |
0.773 |
|
3.443 |
2.959 |
0.484 |
1.163 |
|
12.33 |
7.15 |
5.17 |
1.724 |
|
|
|
|
|
8 |
A" |
A" |
|
1174 |
739 |
435.1 |
1.589 |
|
1.347 |
1.460 |
-0.113 |
0.923 |
|
4.99 |
30.30 |
-25.30 |
0.165 |
|
|
|
|
|
9 |
A" |
A" |
|
572 |
624 |
-51.7 |
0.917 |
|
1.186 |
1.171 |
0.015 |
1.013 |
|
0.19 |
42.70 |
-42.51 |
0.004 |
|
|
|
|
|
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.