Compare vibrational frequencies for two calculations
for C5H8 (Cyclopentene)
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' |
|
3045 |
3076 |
-30.6 |
0.990 |
|
1.105 |
1.104 |
0.001 |
1.001 |
|
31.84 |
20.60 |
11.24 |
1.546 |
|
|
|
|
|
| 2 |
A' |
A' |
|
2938 |
3000 |
-62.1 |
0.979 |
|
1.106 |
1.107 |
-0.001 |
0.999 |
|
73.57 |
35.04 |
38.52 |
2.099 |
|
|
|
|
|
| 3 |
A' |
A' |
|
2910 |
2966 |
-56.1 |
0.981 |
|
1.077 |
1.096 |
-0.019 |
0.983 |
|
72.39 |
30.76 |
41.63 |
2.353 |
|
|
|
|
|
| 4 |
A' |
A' |
|
2890 |
2942 |
-51.8 |
0.982 |
|
1.082 |
1.065 |
0.017 |
1.016 |
|
12.63 |
18.80 |
-6.17 |
0.672 |
|
|
|
|
|
| 5 |
A' |
A' |
|
2864 |
2908 |
-43.8 |
0.985 |
|
1.070 |
1.066 |
0.004 |
1.004 |
|
36.66 |
22.06 |
14.60 |
1.662 |
|
|
|
|
|
| 6 |
A' |
A' |
|
1664 |
1596 |
68.1 |
1.043 |
|
5.972 |
5.665 |
0.307 |
1.054 |
|
1.32 |
0.70 |
0.62 |
1.894 |
|
|
|
|
|
| 7 |
A' |
A' |
|
1494 |
1480 |
13.9 |
1.009 |
|
1.109 |
1.110 |
-0.002 |
0.998 |
|
0.16 |
0.83 |
-0.68 |
0.187 |
|
|
|
|
|
| 8 |
A' |
A' |
|
1466 |
1457 |
8.9 |
1.006 |
|
1.087 |
1.090 |
-0.003 |
0.997 |
|
0.68 |
2.01 |
-1.33 |
0.340 |
|
|
|
|
|
| 9 |
A' |
A' |
|
1329 |
1294 |
34.7 |
1.027 |
|
1.655 |
1.738 |
-0.083 |
0.952 |
|
0.04 |
0.67 |
-0.63 |
0.058 |
|
|
|
|
|
| 10 |
A' |
A' |
|
1216 |
1199 |
17.0 |
1.014 |
|
1.215 |
1.232 |
-0.017 |
0.987 |
|
1.62 |
1.38 |
0.24 |
1.178 |
|
|
|
|
|
| 11 |
A' |
A' |
|
1108 |
1092 |
16.3 |
1.015 |
|
1.095 |
1.094 |
0.000 |
1.000 |
|
0.06 |
0.16 |
-0.11 |
0.345 |
|
|
|
|
|
| 12 |
A' |
A' |
|
1063 |
1042 |
20.6 |
1.020 |
|
1.702 |
1.708 |
-0.006 |
0.997 |
|
10.01 |
5.21 |
4.80 |
1.922 |
|
|
|
|
|
| 13 |
A' |
A' |
|
935 |
952 |
-16.7 |
0.982 |
|
2.462 |
2.489 |
-0.027 |
0.989 |
|
1.46 |
1.10 |
0.36 |
1.326 |
|
|
|
|
|
| 14 |
A' |
A' |
|
867 |
891 |
-23.5 |
0.974 |
|
3.138 |
2.859 |
0.278 |
1.097 |
|
0.56 |
0.50 |
0.05 |
1.106 |
|
|
|
|
|
| 15 |
A' |
A' |
|
802 |
812 |
-10.8 |
0.987 |
|
1.552 |
1.678 |
-0.127 |
0.925 |
|
2.45 |
0.25 |
2.21 |
9.998 |
|
|
|
|
|
| 16 |
A' |
A' |
|
710 |
683 |
27.2 |
1.040 |
|
1.371 |
1.334 |
0.037 |
1.027 |
|
33.30 |
32.14 |
1.16 |
1.036 |
|
|
|
|
|
| 17 |
A' |
A' |
|
596 |
571 |
25.2 |
1.044 |
|
1.688 |
1.601 |
0.087 |
1.055 |
|
7.54 |
10.53 |
-2.99 |
0.716 |
|
|
|
|
|
| 18 |
A' |
A' |
|
135 |
173 |
-37.8 |
0.781 |
|
1.602 |
1.598 |
0.003 |
1.002 |
|
0.11 |
0.16 |
-0.05 |
0.690 |
|
|
|
|
|
| 19 |
A" |
A" |
|
3021 |
3054 |
-32.8 |
0.989 |
|
1.086 |
1.086 |
0.000 |
1.000 |
|
12.75 |
5.06 |
7.70 |
2.522 |
|
|
|
|
|
| 20 |
A" |
A" |
|
2901 |
2965 |
-63.9 |
0.978 |
|
1.096 |
1.099 |
-0.003 |
0.997 |
|
41.13 |
18.82 |
22.31 |
2.185 |
|
|
|
|
|
| 21 |
A" |
A" |
|
2865 |
2910 |
-44.9 |
0.985 |
|
1.069 |
1.065 |
0.004 |
1.003 |
|
78.91 |
44.30 |
34.61 |
1.781 |
|
|
|
|
|
| 22 |
A" |
A" |
|
1476 |
1464 |
11.8 |
1.008 |
|
1.100 |
1.091 |
0.008 |
1.008 |
|
0.04 |
0.95 |
-0.91 |
0.039 |
|
|
|
|
|
| 23 |
A" |
A" |
|
1365 |
1336 |
29.0 |
1.022 |
|
1.627 |
1.682 |
-0.055 |
0.967 |
|
1.71 |
1.64 |
0.07 |
1.041 |
|
|
|
|
|
| 24 |
A" |
A" |
|
1311 |
1293 |
18.1 |
1.014 |
|
1.356 |
1.287 |
0.070 |
1.054 |
|
1.46 |
1.02 |
0.44 |
1.432 |
|
|
|
|
|
| 25 |
A" |
A" |
|
1297 |
1265 |
32.0 |
1.025 |
|
1.329 |
1.335 |
-0.006 |
0.996 |
|
2.16 |
1.32 |
0.84 |
1.635 |
|
|
|
|
|
| 26 |
A" |
A" |
|
1217 |
1182 |
34.9 |
1.030 |
|
1.312 |
1.488 |
-0.177 |
0.881 |
|
0.00 |
0.00 |
0.00 |
2.143 |
|
|
|
|
|
| 27 |
A" |
A" |
|
1137 |
1114 |
23.5 |
1.021 |
|
1.221 |
1.172 |
0.049 |
1.042 |
|
1.76 |
1.73 |
0.03 |
1.016 |
|
|
|
|
|
| 28 |
A" |
A" |
|
1006 |
1016 |
-10.2 |
0.990 |
|
1.826 |
1.727 |
0.099 |
1.057 |
|
1.64 |
1.02 |
0.61 |
1.601 |
|
|
|
|
|
| 29 |
A" |
A" |
|
981 |
904 |
76.9 |
1.085 |
|
1.232 |
1.637 |
-0.405 |
0.753 |
|
0.04 |
2.88 |
-2.85 |
0.012 |
|
|
|
|
|
| 30 |
A" |
A" |
|
890 |
892 |
-2.2 |
0.998 |
|
1.526 |
1.354 |
0.173 |
1.127 |
|
2.49 |
3.88 |
-1.39 |
0.642 |
|
|
|
|
|
| 31 |
A" |
A" |
|
868 |
873 |
-5.6 |
0.994 |
|
1.774 |
1.457 |
0.316 |
1.217 |
|
4.70 |
0.87 |
3.83 |
5.382 |
|
|
|
|
|
| 32 |
A" |
A" |
|
752 |
739 |
13.2 |
1.018 |
|
5.442 |
4.874 |
0.568 |
1.116 |
|
0.34 |
0.13 |
0.21 |
2.562 |
|
|
|
|
|
| 33 |
A" |
A" |
|
379 |
371 |
8.1 |
1.022 |
|
2.028 |
2.147 |
-0.119 |
0.945 |
|
0.01 |
0.10 |
-0.09 |
0.115 |
|
|
|
|
|
| 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.