Compare vibrational frequencies for two calculations
for C5H8O2 (Acetylacetone)
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 |
|
2990 |
3052 |
-62.3 |
0.980 |
|
1.104 |
1.105 |
-0.001 |
0.999 |
|
10.16 |
4.70 |
5.47 |
2.164 |
|
|
|
|
|
| 2 |
A |
A |
|
2942 |
3007 |
-65.2 |
0.978 |
|
1.099 |
1.100 |
-0.002 |
0.998 |
|
13.99 |
3.06 |
10.92 |
4.564 |
|
|
|
|
|
| 3 |
A |
A |
|
2923 |
2957 |
-33.8 |
0.989 |
|
1.059 |
1.058 |
0.001 |
1.001 |
|
5.12 |
1.43 |
3.69 |
3.581 |
|
|
|
|
|
| 4 |
A |
A |
|
2885 |
2929 |
-44.0 |
0.985 |
|
1.040 |
1.036 |
0.004 |
1.004 |
|
1.12 |
0.19 |
0.93 |
5.914 |
|
|
|
|
|
| 5 |
A |
A |
|
1818 |
1687 |
131.1 |
1.078 |
|
10.404 |
9.088 |
1.316 |
1.145 |
|
35.93 |
10.45 |
25.48 |
3.437 |
|
|
|
|
|
| 6 |
A |
A |
|
1460 |
1448 |
11.6 |
1.008 |
|
1.098 |
1.072 |
0.026 |
1.024 |
|
10.33 |
0.08 |
10.25 |
129.275 |
|
|
|
|
|
| 7 |
A |
A |
|
1454 |
1446 |
7.5 |
1.005 |
|
1.053 |
1.053 |
-0.000 |
1.000 |
|
12.98 |
23.50 |
-10.53 |
0.552 |
|
|
|
|
|
| 8 |
A |
A |
|
1445 |
1433 |
11.7 |
1.008 |
|
1.055 |
1.092 |
-0.038 |
0.965 |
|
3.52 |
9.76 |
-6.24 |
0.360 |
|
|
|
|
|
| 9 |
A |
A |
|
1394 |
1362 |
32.1 |
1.024 |
|
1.355 |
1.371 |
-0.016 |
0.989 |
|
4.82 |
9.03 |
-4.21 |
0.534 |
|
|
|
|
|
| 10 |
A |
A |
|
1252 |
1240 |
11.7 |
1.009 |
|
1.870 |
2.097 |
-0.228 |
0.892 |
|
30.02 |
25.20 |
4.82 |
1.191 |
|
|
|
|
|
| 11 |
A |
A |
|
1131 |
1109 |
22.3 |
1.020 |
|
1.413 |
1.346 |
0.067 |
1.050 |
|
1.31 |
1.41 |
-0.10 |
0.926 |
|
|
|
|
|
| 12 |
A |
A |
|
1075 |
1043 |
31.8 |
1.030 |
|
2.136 |
2.002 |
0.134 |
1.067 |
|
0.50 |
0.37 |
0.13 |
1.364 |
|
|
|
|
|
| 13 |
A |
A |
|
931 |
921 |
10.4 |
1.011 |
|
1.637 |
1.575 |
0.062 |
1.040 |
|
1.24 |
0.71 |
0.53 |
1.758 |
|
|
|
|
|
| 14 |
A |
A |
|
769 |
770 |
-1.0 |
0.999 |
|
2.906 |
3.276 |
-0.370 |
0.887 |
|
0.14 |
0.18 |
-0.04 |
0.791 |
|
|
|
|
|
| 15 |
A |
A |
|
612 |
596 |
16.0 |
1.027 |
|
2.682 |
2.637 |
0.045 |
1.017 |
|
0.53 |
1.45 |
-0.92 |
0.368 |
|
|
|
|
|
| 16 |
A |
A |
|
474 |
465 |
9.1 |
1.020 |
|
4.647 |
4.508 |
0.139 |
1.031 |
|
12.86 |
6.79 |
6.07 |
1.895 |
|
|
|
|
|
| 17 |
A |
A |
|
302 |
308 |
-5.3 |
0.983 |
|
3.080 |
3.132 |
-0.051 |
0.984 |
|
0.69 |
0.83 |
-0.14 |
0.834 |
|
|
|
|
|
| 18 |
A |
A |
|
152 |
166 |
-13.2 |
0.920 |
|
1.445 |
1.114 |
0.331 |
1.297 |
|
0.14 |
0.10 |
0.04 |
1.436 |
|
|
|
|
|
| 19 |
A |
A |
|
142 |
142 |
-0.6 |
0.996 |
|
2.096 |
3.512 |
-1.417 |
0.597 |
|
1.53 |
0.76 |
0.77 |
2.015 |
|
|
|
|
|
| 20 |
A |
A |
|
43 |
58 |
-14.5 |
0.748 |
|
4.650 |
4.850 |
-0.200 |
0.959 |
|
9.40 |
6.92 |
2.48 |
1.359 |
|
|
|
|
|
| 21 |
B |
B |
|
2990 |
3052 |
-62.2 |
0.980 |
|
1.105 |
1.105 |
-0.000 |
1.000 |
|
14.28 |
4.29 |
9.99 |
3.331 |
|
|
|
|
|
| 22 |
B |
B |
|
2976 |
3028 |
-51.3 |
0.983 |
|
1.110 |
1.110 |
-0.000 |
1.000 |
|
10.74 |
3.36 |
7.37 |
3.192 |
|
|
|
|
|
| 23 |
B |
B |
|
2942 |
3007 |
-65.3 |
0.978 |
|
1.099 |
1.100 |
-0.002 |
0.998 |
|
3.73 |
0.56 |
3.17 |
6.616 |
|
|
|
|
|
| 24 |
B |
B |
|
2885 |
2929 |
-43.9 |
0.985 |
|
1.040 |
1.036 |
0.004 |
1.004 |
|
7.79 |
1.85 |
5.94 |
4.221 |
|
|
|
|
|
| 25 |
B |
B |
|
1799 |
1668 |
131.2 |
1.079 |
|
11.311 |
9.785 |
1.526 |
1.156 |
|
402.02 |
175.60 |
226.42 |
2.289 |
|
|
|
|
|
| 26 |
B |
B |
|
1454 |
1446 |
7.7 |
1.005 |
|
1.051 |
1.053 |
-0.002 |
0.998 |
|
1.35 |
2.41 |
-1.05 |
0.562 |
|
|
|
|
|
| 27 |
B |
B |
|
1447 |
1443 |
4.4 |
1.003 |
|
1.050 |
1.058 |
-0.008 |
0.993 |
|
22.36 |
26.91 |
-4.55 |
0.831 |
|
|
|
|
|
| 28 |
B |
B |
|
1395 |
1362 |
32.7 |
1.024 |
|
1.341 |
1.335 |
0.007 |
1.005 |
|
67.34 |
92.80 |
-25.46 |
0.726 |
|
|
|
|
|
| 29 |
B |
B |
|
1289 |
1217 |
71.8 |
1.059 |
|
1.703 |
1.876 |
-0.173 |
0.908 |
|
94.07 |
153.21 |
-59.14 |
0.614 |
|
|
|
|
|
| 30 |
B |
B |
|
1178 |
1163 |
15.8 |
1.014 |
|
2.351 |
2.094 |
0.258 |
1.123 |
|
136.36 |
88.24 |
48.12 |
1.545 |
|
|
|
|
|
| 31 |
B |
B |
|
1049 |
1027 |
22.5 |
1.022 |
|
1.796 |
1.818 |
-0.023 |
0.987 |
|
5.44 |
2.69 |
2.75 |
2.021 |
|
|
|
|
|
| 32 |
B |
B |
|
994 |
973 |
20.7 |
1.021 |
|
1.480 |
1.443 |
0.038 |
1.026 |
|
1.42 |
0.71 |
0.71 |
2.003 |
|
|
|
|
|
| 33 |
B |
B |
|
894 |
877 |
17.5 |
1.020 |
|
1.768 |
1.764 |
0.004 |
1.002 |
|
6.57 |
10.44 |
-3.87 |
0.629 |
|
|
|
|
|
| 34 |
B |
B |
|
779 |
782 |
-2.9 |
0.996 |
|
3.184 |
3.257 |
-0.073 |
0.978 |
|
2.09 |
6.45 |
-4.37 |
0.323 |
|
|
|
|
|
| 35 |
B |
B |
|
531 |
521 |
9.9 |
1.019 |
|
2.716 |
2.717 |
-0.001 |
1.000 |
|
29.86 |
24.79 |
5.08 |
1.205 |
|
|
|
|
|
| 36 |
B |
B |
|
487 |
472 |
14.8 |
1.031 |
|
3.017 |
2.942 |
0.076 |
1.026 |
|
11.29 |
1.33 |
9.95 |
8.460 |
|
|
|
|
|
| 37 |
B |
B |
|
391 |
397 |
-6.6 |
0.983 |
|
1.871 |
1.925 |
-0.054 |
0.972 |
|
1.86 |
1.35 |
0.52 |
1.384 |
|
|
|
|
|
| 38 |
B |
B |
|
151 |
165 |
-13.9 |
0.916 |
|
1.039 |
1.037 |
0.002 |
1.002 |
|
0.08 |
0.27 |
-0.20 |
0.278 |
|
|
|
|
|
| 39 |
B |
B |
|
50 |
66 |
-15.6 |
0.761 |
|
3.861 |
3.993 |
-0.132 |
0.967 |
|
13.69 |
11.51 |
2.19 |
1.190 |
|
|
|
|
|
| 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.