Compare vibrational frequencies for two calculations
for C(CH3)3 (Tert-butyl 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 |
A1 |
A1 |
|
2899 |
2957 |
-57.9 |
0.980 |
|
1.075 |
1.082 |
-0.007 |
0.994 |
|
70.41 |
47.96 |
22.46 |
1.468 |
|
|
|
|
|
| 2 |
A1 |
A1 |
|
2827 |
2870 |
-42.5 |
0.985 |
|
1.059 |
1.051 |
0.008 |
1.007 |
|
82.15 |
37.57 |
44.58 |
2.186 |
|
|
|
|
|
| 3 |
A1 |
A1 |
|
1476 |
1468 |
8.0 |
1.005 |
|
1.052 |
1.053 |
-0.001 |
0.999 |
|
13.25 |
18.76 |
-5.51 |
0.706 |
|
|
|
|
|
| 4 |
A1 |
A1 |
|
1417 |
1399 |
18.4 |
1.013 |
|
1.211 |
1.217 |
-0.005 |
0.996 |
|
1.38 |
1.72 |
-0.35 |
0.800 |
|
|
|
|
|
| 5 |
A1 |
A1 |
|
1084 |
1090 |
-6.0 |
0.994 |
|
1.605 |
1.651 |
-0.045 |
0.973 |
|
0.52 |
0.00 |
0.52 |
1289.000 |
|
|
|
|
|
| 6 |
A1 |
A1 |
|
719 |
746 |
-27.6 |
0.963 |
|
3.543 |
3.529 |
0.014 |
1.004 |
|
0.94 |
0.97 |
-0.03 |
0.972 |
|
|
|
|
|
| 7 |
A1 |
A1 |
|
259 |
266 |
-7.0 |
0.974 |
|
2.339 |
2.239 |
0.101 |
1.045 |
|
2.57 |
3.65 |
-1.08 |
0.705 |
|
|
|
|
|
| 8 |
A2 |
A2 |
|
2924 |
3000 |
-75.7 |
0.975 |
|
1.104 |
1.104 |
-0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 9 |
A2 |
A2 |
|
1456 |
1452 |
4.1 |
1.003 |
|
1.047 |
1.047 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 10 |
A2 |
A2 |
|
949 |
943 |
5.4 |
1.006 |
|
1.206 |
1.209 |
-0.003 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 11 |
A2 |
A2 |
|
128 |
153 |
-25.7 |
0.832 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 12 |
E |
E |
|
2931 |
3004 |
-72.7 |
0.976 |
|
1.103 |
1.103 |
0.000 |
1.000 |
|
71.76 |
36.71 |
35.05 |
1.955 |
|
|
|
|
|
| 13 |
E |
E |
|
2931 |
3004 |
-72.7 |
0.976 |
|
1.103 |
1.103 |
0.000 |
1.000 |
|
71.76 |
36.71 |
35.05 |
1.955 |
|
|
|
|
|
| 14 |
E |
E |
|
2894 |
2957 |
-63.2 |
0.979 |
|
1.077 |
1.083 |
-0.006 |
0.995 |
|
20.56 |
10.14 |
10.42 |
2.027 |
|
|
|
|
|
| 15 |
E |
E |
|
2894 |
2957 |
-63.2 |
0.979 |
|
1.077 |
1.083 |
-0.006 |
0.995 |
|
20.56 |
10.14 |
10.42 |
2.027 |
|
|
|
|
|
| 16 |
E |
E |
|
2820 |
2865 |
-45.6 |
0.984 |
|
1.057 |
1.050 |
0.007 |
1.006 |
|
30.54 |
26.06 |
4.49 |
1.172 |
|
|
|
|
|
| 17 |
E |
E |
|
2820 |
2865 |
-45.6 |
0.984 |
|
1.057 |
1.050 |
0.007 |
1.006 |
|
30.54 |
26.06 |
4.49 |
1.172 |
|
|
|
|
|
| 18 |
E |
E |
|
1474 |
1473 |
1.4 |
1.001 |
|
1.055 |
1.062 |
-0.007 |
0.993 |
|
2.29 |
3.13 |
-0.84 |
0.731 |
|
|
|
|
|
| 19 |
E |
E |
|
1474 |
1473 |
1.4 |
1.001 |
|
1.055 |
1.062 |
-0.007 |
0.993 |
|
2.29 |
3.13 |
-0.84 |
0.731 |
|
|
|
|
|
| 20 |
E |
E |
|
1458 |
1451 |
7.8 |
1.005 |
|
1.055 |
1.059 |
-0.004 |
0.996 |
|
1.85 |
2.98 |
-1.13 |
0.621 |
|
|
|
|
|
| 21 |
E |
E |
|
1458 |
1451 |
7.8 |
1.005 |
|
1.055 |
1.059 |
-0.004 |
0.996 |
|
1.85 |
2.98 |
-1.13 |
0.621 |
|
|
|
|
|
| 22 |
E |
E |
|
1396 |
1378 |
18.8 |
1.014 |
|
1.308 |
1.357 |
-0.049 |
0.964 |
|
2.19 |
6.53 |
-4.33 |
0.336 |
|
|
|
|
|
| 23 |
E |
E |
|
1396 |
1378 |
18.8 |
1.014 |
|
1.308 |
1.357 |
-0.049 |
0.964 |
|
2.19 |
6.53 |
-4.33 |
0.336 |
|
|
|
|
|
| 24 |
E |
E |
|
1253 |
1273 |
-20.0 |
0.984 |
|
2.657 |
2.717 |
-0.059 |
0.978 |
|
5.24 |
4.83 |
0.41 |
1.084 |
|
|
|
|
|
| 25 |
E |
E |
|
1253 |
1273 |
-20.0 |
0.984 |
|
2.657 |
2.717 |
-0.059 |
0.978 |
|
5.24 |
4.83 |
0.41 |
1.084 |
|
|
|
|
|
| 26 |
E |
E |
|
978 |
989 |
-11.7 |
0.988 |
|
1.624 |
1.593 |
0.031 |
1.020 |
|
1.60 |
2.29 |
-0.69 |
0.698 |
|
|
|
|
|
| 27 |
E |
E |
|
978 |
989 |
-11.7 |
0.988 |
|
1.624 |
1.593 |
0.031 |
1.020 |
|
1.60 |
2.29 |
-0.69 |
0.698 |
|
|
|
|
|
| 28 |
E |
E |
|
923 |
917 |
5.3 |
1.006 |
|
1.280 |
1.245 |
0.035 |
1.028 |
|
0.02 |
0.17 |
-0.15 |
0.140 |
|
|
|
|
|
| 29 |
E |
E |
|
923 |
917 |
5.3 |
1.006 |
|
1.280 |
1.245 |
0.035 |
1.028 |
|
0.02 |
0.17 |
-0.15 |
0.140 |
|
|
|
|
|
| 30 |
E |
E |
|
357 |
365 |
-8.0 |
0.978 |
|
2.099 |
2.050 |
0.050 |
1.024 |
|
0.11 |
0.04 |
0.07 |
2.798 |
|
|
|
|
|
| 31 |
E |
E |
|
357 |
365 |
-8.0 |
0.978 |
|
2.099 |
2.050 |
0.050 |
1.024 |
|
0.11 |
0.04 |
0.07 |
2.798 |
|
|
|
|
|
| 32 |
E |
E |
|
141 |
155 |
-13.3 |
0.914 |
|
1.077 |
1.080 |
-0.003 |
0.997 |
|
0.02 |
0.00 |
0.02 |
66.000 |
|
|
|
|
|
| 33 |
E |
E |
|
141 |
155 |
-13.3 |
0.914 |
|
1.077 |
1.080 |
-0.003 |
0.997 |
|
0.02 |
0.00 |
0.02 |
66.000 |
|
|
|
|
|
| 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.