Compare vibrational frequencies for two calculations
for C2H3OC2H5 (Ethene, ethoxy-)
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 |
|
3092 |
3153 |
-61.6 |
0.980 |
|
1.119 |
1.119 |
-0.000 |
1.000 |
|
14.27 |
4.64 |
9.64 |
3.079 |
|
|
|
|
|
| 2 |
A |
A |
|
3018 |
3059 |
-40.6 |
0.987 |
|
1.077 |
1.064 |
0.013 |
1.012 |
|
4.43 |
0.34 |
4.10 |
13.095 |
|
|
|
|
|
| 3 |
A |
A |
|
2996 |
3040 |
-43.7 |
0.986 |
|
1.078 |
1.105 |
-0.027 |
0.976 |
|
22.13 |
18.04 |
4.09 |
1.226 |
|
|
|
|
|
| 4 |
A |
A |
|
2960 |
3028 |
-68.0 |
0.978 |
|
1.105 |
1.103 |
0.002 |
1.002 |
|
47.85 |
18.41 |
29.44 |
2.599 |
|
|
|
|
|
| 5 |
A |
A |
|
2949 |
3008 |
-59.1 |
0.980 |
|
1.102 |
1.089 |
0.014 |
1.013 |
|
43.49 |
20.66 |
22.84 |
2.105 |
|
|
|
|
|
| 6 |
A |
A |
|
2898 |
2945 |
-47.0 |
0.984 |
|
1.108 |
1.109 |
-0.001 |
0.999 |
|
54.64 |
42.42 |
12.22 |
1.288 |
|
|
|
|
|
| 7 |
A |
A |
|
2890 |
2942 |
-52.4 |
0.982 |
|
1.038 |
1.036 |
0.002 |
1.002 |
|
24.92 |
11.61 |
13.31 |
2.146 |
|
|
|
|
|
| 8 |
A |
A |
|
2866 |
2895 |
-29.0 |
0.990 |
|
1.057 |
1.057 |
-0.000 |
1.000 |
|
53.49 |
43.77 |
9.72 |
1.222 |
|
|
|
|
|
| 9 |
A |
A |
|
1697 |
1641 |
56.5 |
1.034 |
|
4.273 |
4.348 |
-0.075 |
0.983 |
|
176.29 |
111.05 |
65.23 |
1.587 |
|
|
|
|
|
| 10 |
A |
A |
|
1510 |
1498 |
11.9 |
1.008 |
|
1.097 |
1.097 |
0.000 |
1.000 |
|
7.81 |
6.09 |
1.73 |
1.284 |
|
|
|
|
|
| 11 |
A |
A |
|
1478 |
1475 |
2.7 |
1.002 |
|
1.058 |
1.049 |
0.009 |
1.008 |
|
2.40 |
3.66 |
-1.26 |
0.656 |
|
|
|
|
|
| 12 |
A |
A |
|
1463 |
1460 |
3.1 |
1.002 |
|
1.041 |
1.042 |
-0.001 |
0.999 |
|
3.27 |
5.45 |
-2.19 |
0.599 |
|
|
|
|
|
| 13 |
A |
A |
|
1434 |
1403 |
30.7 |
1.022 |
|
1.318 |
1.328 |
-0.010 |
0.992 |
|
19.63 |
16.84 |
2.79 |
1.165 |
|
|
|
|
|
| 14 |
A |
A |
|
1411 |
1384 |
26.8 |
1.019 |
|
1.264 |
1.243 |
0.021 |
1.017 |
|
57.68 |
28.15 |
29.54 |
2.049 |
|
|
|
|
|
| 15 |
A |
A |
|
1384 |
1353 |
31.1 |
1.023 |
|
1.243 |
1.264 |
-0.021 |
0.983 |
|
48.67 |
49.26 |
-0.59 |
0.988 |
|
|
|
|
|
| 16 |
A |
A |
|
1320 |
1294 |
26.0 |
1.020 |
|
1.188 |
1.174 |
0.014 |
1.012 |
|
3.65 |
3.26 |
0.39 |
1.120 |
|
|
|
|
|
| 17 |
A |
A |
|
1284 |
1259 |
25.1 |
1.020 |
|
1.096 |
1.130 |
-0.033 |
0.970 |
|
1.24 |
0.22 |
1.01 |
5.539 |
|
|
|
|
|
| 18 |
A |
A |
|
1199 |
1178 |
21.2 |
1.018 |
|
3.137 |
2.915 |
0.221 |
1.076 |
|
234.56 |
156.59 |
77.96 |
1.498 |
|
|
|
|
|
| 19 |
A |
A |
|
1167 |
1148 |
18.8 |
1.016 |
|
1.577 |
1.588 |
-0.011 |
0.993 |
|
32.29 |
43.27 |
-10.99 |
0.746 |
|
|
|
|
|
| 20 |
A |
A |
|
1147 |
1115 |
32.1 |
1.029 |
|
3.314 |
2.735 |
0.578 |
1.211 |
|
158.27 |
99.96 |
58.31 |
1.583 |
|
|
|
|
|
| 21 |
A |
A |
|
1068 |
1061 |
7.0 |
1.007 |
|
2.105 |
2.664 |
-0.559 |
0.790 |
|
14.35 |
24.87 |
-10.53 |
0.577 |
|
|
|
|
|
| 22 |
A |
A |
|
997 |
955 |
42.2 |
1.044 |
|
1.157 |
1.858 |
-0.701 |
0.623 |
|
14.95 |
10.78 |
4.17 |
1.387 |
|
|
|
|
|
| 23 |
A |
A |
|
958 |
927 |
31.0 |
1.033 |
|
2.081 |
1.095 |
0.986 |
1.901 |
|
8.16 |
24.97 |
-16.81 |
0.327 |
|
|
|
|
|
| 24 |
A |
A |
|
893 |
830 |
62.8 |
1.076 |
|
1.370 |
1.877 |
-0.507 |
0.730 |
|
73.95 |
5.69 |
68.26 |
12.994 |
|
|
|
|
|
| 25 |
A |
A |
|
848 |
799 |
49.0 |
1.061 |
|
1.817 |
1.100 |
0.717 |
1.652 |
|
7.12 |
0.80 |
6.32 |
8.906 |
|
|
|
|
|
| 26 |
A |
A |
|
799 |
772 |
26.3 |
1.034 |
|
1.092 |
1.358 |
-0.266 |
0.804 |
|
0.22 |
52.25 |
-52.03 |
0.004 |
|
|
|
|
|
| 27 |
A |
A |
|
708 |
683 |
25.7 |
1.038 |
|
1.471 |
1.596 |
-0.125 |
0.922 |
|
2.02 |
2.06 |
-0.04 |
0.979 |
|
|
|
|
|
| 28 |
A |
A |
|
480 |
472 |
7.6 |
1.016 |
|
2.637 |
2.680 |
-0.043 |
0.984 |
|
2.66 |
1.74 |
0.92 |
1.528 |
|
|
|
|
|
| 29 |
A |
A |
|
421 |
420 |
0.5 |
1.001 |
|
2.946 |
2.884 |
0.062 |
1.021 |
|
1.36 |
1.88 |
-0.53 |
0.720 |
|
|
|
|
|
| 30 |
A |
A |
|
246 |
256 |
-9.2 |
0.964 |
|
1.127 |
1.140 |
-0.013 |
0.989 |
|
0.99 |
0.79 |
0.20 |
1.260 |
|
|
|
|
|
| 31 |
A |
A |
|
207 |
210 |
-2.4 |
0.989 |
|
2.563 |
2.438 |
0.125 |
1.051 |
|
0.83 |
0.89 |
-0.06 |
0.931 |
|
|
|
|
|
| 32 |
A |
A |
|
86 |
83 |
2.9 |
1.034 |
|
3.010 |
3.027 |
-0.017 |
0.994 |
|
4.03 |
3.14 |
0.89 |
1.284 |
|
|
|
|
|
| 33 |
A |
A |
|
46 |
65 |
-19.3 |
0.704 |
|
2.095 |
2.125 |
-0.030 |
0.986 |
|
1.37 |
1.54 |
-0.17 |
0.892 |
|
|
|
|
|
| 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.