Compare vibrational frequencies for two calculations
for C5H10O (Oxetane, 3,3-dimethyl-)
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' |
|
2936 |
3009 |
-72.9 |
0.976 |
|
1.106 |
1.103 |
0.003 |
1.002 |
|
108.66 |
18.88 |
89.78 |
5.755 |
|
|
|
|
|
2 |
A' |
A' |
|
2934 |
3004 |
-69.8 |
0.977 |
|
|
1.103 |
|
|
|
76.46 |
24.30 |
52.15 |
3.146 |
|
|
|
|
|
3 |
A' |
A' |
|
2925 |
2967 |
-41.5 |
0.986 |
|
1.109 |
1.109 |
-0.000 |
1.000 |
|
28.55 |
55.12 |
-26.57 |
0.518 |
|
|
|
|
|
4 |
A' |
A' |
|
2893 |
2918 |
-24.3 |
0.992 |
|
|
1.036 |
|
|
|
8.33 |
15.93 |
-7.60 |
0.523 |
|
|
|
|
|
5 |
A' |
A' |
|
2873 |
2914 |
-41.6 |
0.986 |
|
1.038 |
1.035 |
0.003 |
1.003 |
|
34.38 |
19.64 |
14.75 |
1.751 |
|
|
|
|
|
6 |
A' |
A' |
|
2868 |
2899 |
-31.1 |
0.989 |
|
|
1.061 |
|
|
|
26.81 |
31.70 |
-4.89 |
0.846 |
|
|
|
|
|
7 |
A' |
A' |
|
1524 |
1502 |
22.8 |
1.015 |
|
1.123 |
1.117 |
0.006 |
1.005 |
|
0.93 |
1.29 |
-0.36 |
0.723 |
|
|
|
|
|
8 |
A' |
A' |
|
1481 |
1476 |
4.5 |
1.003 |
|
|
1.062 |
|
|
|
3.68 |
4.47 |
-0.79 |
0.823 |
|
|
|
|
|
9 |
A' |
A' |
|
1468 |
1463 |
5.0 |
1.003 |
|
1.053 |
1.054 |
-0.001 |
0.999 |
|
2.72 |
3.78 |
-1.06 |
0.719 |
|
|
|
|
|
10 |
A' |
A' |
|
1415 |
1389 |
26.0 |
1.019 |
|
|
1.244 |
|
|
|
3.05 |
3.37 |
-0.32 |
0.905 |
|
|
|
|
|
11 |
A' |
A' |
|
1401 |
1373 |
27.5 |
1.020 |
|
1.335 |
1.354 |
-0.019 |
0.986 |
|
3.87 |
10.04 |
-6.17 |
0.386 |
|
|
|
|
|
12 |
A' |
A' |
|
1386 |
1336 |
49.3 |
1.037 |
|
|
1.821 |
|
|
|
5.31 |
0.27 |
5.04 |
19.721 |
|
|
|
|
|
13 |
A' |
A' |
|
1273 |
1269 |
4.3 |
1.003 |
|
2.303 |
2.531 |
-0.228 |
0.910 |
|
0.36 |
0.02 |
0.34 |
20.491 |
|
|
|
|
|
14 |
A' |
A' |
|
1248 |
1238 |
9.9 |
1.008 |
|
|
2.106 |
|
|
|
12.07 |
7.30 |
4.77 |
1.653 |
|
|
|
|
|
15 |
A' |
A' |
|
1156 |
1127 |
28.9 |
1.026 |
|
1.283 |
1.294 |
-0.011 |
0.992 |
|
2.58 |
1.43 |
1.16 |
1.810 |
|
|
|
|
|
16 |
A' |
A' |
|
1012 |
991 |
20.8 |
1.021 |
|
|
1.918 |
|
|
|
20.79 |
2.12 |
18.68 |
9.827 |
|
|
|
|
|
17 |
A' |
A' |
|
965 |
963 |
1.5 |
1.002 |
|
1.800 |
1.973 |
-0.173 |
0.912 |
|
10.09 |
3.27 |
6.82 |
3.084 |
|
|
|
|
|
18 |
A' |
A' |
|
947 |
932 |
14.4 |
1.015 |
|
|
1.432 |
|
|
|
5.41 |
1.85 |
3.56 |
2.928 |
|
|
|
|
|
19 |
A' |
A' |
|
905 |
897 |
7.9 |
1.009 |
|
1.908 |
2.193 |
-0.285 |
0.870 |
|
3.12 |
17.44 |
-14.32 |
0.179 |
|
|
|
|
|
20 |
A' |
A' |
|
836 |
798 |
38.0 |
1.048 |
|
|
3.502 |
|
|
|
12.35 |
11.40 |
0.95 |
1.083 |
|
|
|
|
|
21 |
A' |
A' |
|
617 |
616 |
1.4 |
1.002 |
|
3.865 |
3.938 |
-0.073 |
0.981 |
|
0.34 |
0.88 |
-0.54 |
0.392 |
|
|
|
|
|
22 |
A' |
A' |
|
392 |
391 |
1.3 |
1.003 |
|
|
1.906 |
|
|
|
0.03 |
0.14 |
-0.11 |
0.211 |
|
|
|
|
|
23 |
A' |
A' |
|
328 |
331 |
-2.4 |
0.993 |
|
2.330 |
2.272 |
0.058 |
1.025 |
|
0.06 |
0.13 |
-0.08 |
0.423 |
|
|
|
|
|
24 |
A' |
A' |
|
42 |
131 |
-89.3 |
0.318 |
|
|
3.245 |
|
|
|
7.11 |
6.88 |
0.23 |
1.033 |
|
|
|
|
|
25 |
A" |
A" |
|
2928 |
3000 |
-71.9 |
0.976 |
|
1.104 |
1.103 |
0.001 |
1.001 |
|
86.14 |
39.78 |
46.36 |
2.165 |
|
|
|
|
|
26 |
A" |
A" |
|
2926 |
2997 |
-70.3 |
0.977 |
|
|
1.103 |
|
|
|
0.02 |
0.69 |
-0.67 |
0.031 |
|
|
|
|
|
27 |
A" |
A" |
|
2920 |
2966 |
-45.8 |
0.985 |
|
1.104 |
1.107 |
-0.003 |
0.997 |
|
1.22 |
17.60 |
-16.38 |
0.069 |
|
|
|
|
|
28 |
A" |
A" |
|
2882 |
2892 |
-10.7 |
0.996 |
|
|
1.058 |
|
|
|
134.92 |
80.75 |
54.17 |
1.671 |
|
|
|
|
|
29 |
A" |
A" |
|
1504 |
1486 |
18.0 |
1.012 |
|
1.088 |
1.070 |
0.018 |
1.016 |
|
7.50 |
9.59 |
-2.09 |
0.782 |
|
|
|
|
|
30 |
A" |
A" |
|
1483 |
1471 |
11.7 |
1.008 |
|
|
1.065 |
|
|
|
3.38 |
1.69 |
1.69 |
2.003 |
|
|
|
|
|
31 |
A" |
A" |
|
1467 |
1461 |
5.8 |
1.004 |
|
1.047 |
1.049 |
-0.002 |
0.998 |
|
0.02 |
0.22 |
-0.20 |
0.082 |
|
|
|
|
|
32 |
A" |
A" |
|
1301 |
1252 |
48.2 |
1.038 |
|
|
1.332 |
|
|
|
1.64 |
2.95 |
-1.32 |
0.554 |
|
|
|
|
|
33 |
A" |
A" |
|
1209 |
1203 |
6.0 |
1.005 |
|
2.478 |
2.408 |
0.070 |
1.029 |
|
0.09 |
0.05 |
0.04 |
1.823 |
|
|
|
|
|
34 |
A" |
A" |
|
1144 |
1106 |
37.4 |
1.034 |
|
|
1.075 |
|
|
|
0.13 |
0.22 |
-0.09 |
0.578 |
|
|
|
|
|
35 |
A" |
A" |
|
1052 |
1030 |
22.0 |
1.021 |
|
10.074 |
1.377 |
8.697 |
7.316 |
|
111.33 |
0.00 |
111.33 |
46389.330 |
|
|
|
|
|
36 |
A" |
A" |
|
1046 |
981 |
64.4 |
1.066 |
|
|
8.772 |
|
|
|
1.32 |
68.97 |
-67.65 |
0.019 |
|
|
|
|
|
37 |
A" |
A" |
|
922 |
917 |
4.4 |
1.005 |
|
1.234 |
1.272 |
-0.039 |
0.970 |
|
0.00 |
0.28 |
-0.28 |
0.001 |
|
|
|
|
|
38 |
A" |
A" |
|
865 |
864 |
0.5 |
1.001 |
|
|
1.955 |
|
|
|
1.61 |
3.75 |
-2.14 |
0.430 |
|
|
|
|
|
39 |
A" |
A" |
|
377 |
373 |
4.3 |
1.012 |
|
2.100 |
2.052 |
0.048 |
1.023 |
|
1.27 |
0.54 |
0.73 |
2.343 |
|
|
|
|
|
40 |
A" |
A" |
|
303 |
297 |
6.4 |
1.021 |
|
|
1.749 |
|
|
|
0.10 |
0.53 |
-0.43 |
0.197 |
|
|
|
|
|
41 |
A" |
A" |
|
254 |
277 |
-22.5 |
0.919 |
|
1.071 |
1.086 |
-0.015 |
0.986 |
|
0.15 |
0.01 |
0.14 |
15.108 |
|
|
|
|
|
42 |
A" |
A" |
|
213 |
219 |
-5.9 |
0.973 |
|
|
1.109 |
|
|
|
0.02 |
0.03 |
-0.01 |
0.601 |
|
|
|
|
|
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.