Compare vibrational frequencies for two calculations
for H2CNCH (methyleneaminomethylene)
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' |
|
2984 |
3050 |
-66.1 |
0.978 |
|
1.051 |
1.047 |
0.003 |
1.003 |
|
0.82 |
5.87 |
-5.05 |
0.140 |
|
|
|
|
|
2 |
A' |
A' |
|
2884 |
3028 |
-143.9 |
0.952 |
|
1.088 |
1.104 |
-0.016 |
0.985 |
|
56.93 |
1.56 |
55.37 |
36.385 |
|
|
|
|
|
3 |
A' |
A' |
|
1854 |
1955 |
-101.2 |
0.948 |
|
8.672 |
7.505 |
1.167 |
1.156 |
|
138.34 |
327.23 |
-188.89 |
0.423 |
|
|
|
|
|
4 |
A' |
A' |
|
1499 |
1438 |
61.5 |
1.043 |
|
1.271 |
1.261 |
0.009 |
1.007 |
|
0.21 |
2.36 |
-2.14 |
0.090 |
|
|
|
|
|
5 |
A' |
A' |
|
1169 |
1160 |
8.4 |
1.007 |
|
3.318 |
3.535 |
-0.218 |
0.938 |
|
14.12 |
12.28 |
1.84 |
1.150 |
|
|
|
|
|
6 |
A' |
A' |
|
1008 |
765 |
243.0 |
1.318 |
|
1.373 |
1.430 |
-0.057 |
0.960 |
|
303.21 |
549.43 |
-246.22 |
0.552 |
|
|
|
|
|
7 |
A' |
A' |
|
900 |
557 |
343.4 |
1.617 |
|
1.319 |
1.232 |
0.087 |
1.071 |
|
56.37 |
126.71 |
-70.34 |
0.445 |
|
|
|
|
|
8 |
A' |
A' |
|
462 |
470 |
-7.8 |
0.983 |
|
3.269 |
3.549 |
-0.280 |
0.921 |
|
25.09 |
38.91 |
-13.82 |
0.645 |
|
|
|
|
|
9 |
A" |
A" |
|
3075 |
3163 |
-87.8 |
0.972 |
|
1.123 |
1.125 |
-0.002 |
0.998 |
|
14.76 |
1.52 |
13.24 |
9.718 |
|
|
|
|
|
10 |
A" |
A" |
|
1148 |
1099 |
48.5 |
1.044 |
|
1.342 |
1.378 |
-0.036 |
0.974 |
|
14.06 |
4.98 |
9.08 |
2.822 |
|
|
|
|
|
11 |
A" |
A" |
|
967 |
924 |
42.9 |
1.046 |
|
1.093 |
1.134 |
-0.041 |
0.964 |
|
7.44 |
9.57 |
-2.13 |
0.777 |
|
|
|
|
|
12 |
A" |
A" |
|
272 |
360 |
-88.0 |
0.756 |
|
3.735 |
3.078 |
0.657 |
1.214 |
|
6.28 |
4.05 |
2.23 |
1.550 |
|
|
|
|
|
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.