Compare vibrational frequencies for two calculations
for C6H4 (Benzyne)
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 |
|
3063 |
3070 |
-7.6 |
0.998 |
|
1.096 |
1.097 |
-0.001 |
0.999 |
|
5.90 |
4.86 |
1.04 |
1.214 |
|
|
|
|
|
2 |
A1 |
A1 |
|
3029 |
3049 |
-19.8 |
0.994 |
|
1.093 |
1.092 |
0.000 |
1.000 |
|
15.80 |
3.19 |
12.62 |
4.962 |
|
|
|
|
|
3 |
A1 |
A1 |
|
1987 |
1844 |
142.9 |
1.077 |
|
11.229 |
11.249 |
-0.021 |
0.998 |
|
0.04 |
3.26 |
-3.22 |
0.013 |
|
|
|
|
|
4 |
A1 |
A1 |
|
1447 |
1436 |
11.4 |
1.008 |
|
2.215 |
3.335 |
-1.120 |
0.664 |
|
0.15 |
0.19 |
-0.05 |
0.762 |
|
|
|
|
|
5 |
A1 |
A1 |
|
1260 |
1324 |
-63.3 |
0.952 |
|
1.822 |
2.504 |
-0.681 |
0.728 |
|
0.42 |
1.24 |
-0.83 |
0.335 |
|
|
|
|
|
6 |
A1 |
A1 |
|
1118 |
1133 |
-14.9 |
0.987 |
|
1.474 |
1.089 |
0.385 |
1.353 |
|
0.64 |
0.78 |
-0.14 |
0.823 |
|
|
|
|
|
7 |
A1 |
A1 |
|
978 |
1022 |
-43.8 |
0.957 |
|
4.912 |
3.269 |
1.643 |
1.503 |
|
30.13 |
20.32 |
9.81 |
1.483 |
|
|
|
|
|
8 |
A1 |
A1 |
|
967 |
963 |
3.9 |
1.004 |
|
2.491 |
2.778 |
-0.287 |
0.897 |
|
4.77 |
2.31 |
2.47 |
2.070 |
|
|
|
|
|
9 |
A1 |
A1 |
|
603 |
580 |
22.9 |
1.039 |
|
7.287 |
7.251 |
0.036 |
1.005 |
|
0.77 |
0.09 |
0.68 |
8.742 |
|
|
|
|
|
10 |
A2 |
A2 |
|
988 |
838 |
150.6 |
1.180 |
|
1.336 |
1.092 |
0.244 |
1.223 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
11 |
A2 |
A2 |
|
872 |
802 |
70.5 |
1.088 |
|
1.259 |
1.268 |
-0.010 |
0.992 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
12 |
A2 |
A2 |
|
569 |
520 |
48.8 |
1.094 |
|
2.889 |
9.535 |
-6.646 |
0.303 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
13 |
A2 |
A2 |
|
399 |
442 |
-43.1 |
0.903 |
|
10.270 |
5.626 |
4.644 |
1.825 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
14 |
B1 |
B1 |
|
944 |
824 |
119.3 |
1.145 |
|
1.362 |
1.298 |
0.064 |
1.049 |
|
0.04 |
0.83 |
-0.80 |
0.044 |
|
|
|
|
|
15 |
B1 |
B1 |
|
754 |
702 |
51.7 |
1.074 |
|
1.229 |
1.248 |
-0.019 |
0.985 |
|
76.28 |
74.27 |
2.01 |
1.027 |
|
|
|
|
|
16 |
B1 |
B1 |
|
388 |
364 |
23.5 |
1.064 |
|
2.750 |
2.937 |
-0.187 |
0.936 |
|
6.04 |
4.58 |
1.45 |
1.316 |
|
|
|
|
|
17 |
B2 |
B2 |
|
3060 |
3068 |
-8.2 |
0.997 |
|
1.094 |
1.095 |
-0.001 |
0.999 |
|
43.34 |
19.71 |
23.63 |
2.199 |
|
|
|
|
|
18 |
B2 |
B2 |
|
3013 |
3036 |
-22.7 |
0.993 |
|
1.088 |
1.086 |
0.001 |
1.001 |
|
5.01 |
0.39 |
4.62 |
12.833 |
|
|
|
|
|
19 |
B2 |
B2 |
|
1482 |
1436 |
45.6 |
1.032 |
|
3.401 |
4.097 |
-0.696 |
0.830 |
|
24.85 |
0.94 |
23.90 |
26.401 |
|
|
|
|
|
20 |
B2 |
B2 |
|
1388 |
1361 |
27.0 |
1.020 |
|
2.209 |
2.472 |
-0.263 |
0.893 |
|
3.26 |
13.62 |
-10.35 |
0.240 |
|
|
|
|
|
21 |
B2 |
B2 |
|
1233 |
1219 |
13.7 |
1.011 |
|
1.654 |
1.420 |
0.234 |
1.165 |
|
0.08 |
0.09 |
-0.01 |
0.871 |
|
|
|
|
|
22 |
B2 |
B2 |
|
1088 |
1076 |
11.6 |
1.011 |
|
1.477 |
1.485 |
-0.008 |
0.995 |
|
0.83 |
0.61 |
0.21 |
1.346 |
|
|
|
|
|
23 |
B2 |
B2 |
|
810 |
831 |
-20.5 |
0.975 |
|
6.272 |
6.661 |
-0.389 |
0.942 |
|
33.47 |
9.92 |
23.55 |
3.373 |
|
|
|
|
|
24 |
B2 |
B2 |
|
284 |
557 |
-273.7 |
0.509 |
|
10.751 |
9.541 |
1.210 |
1.127 |
|
189.90 |
10.10 |
179.80 |
18.809 |
|
|
|
|
|
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.