Compare vibrational frequencies for two calculations
for C6H10 (Cyclopentene, 4-methyl-)
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 |
3074 |
-28.9 |
0.991 |
|
1.105 |
1.104 |
0.001 |
1.001 |
|
36.65 |
24.61 |
12.04 |
1.489 |
|
|
|
|
|
| 2 |
A |
A |
|
3020 |
3051 |
-31.1 |
0.990 |
|
1.086 |
1.086 |
0.001 |
1.001 |
|
13.19 |
5.46 |
7.73 |
2.416 |
|
|
|
|
|
| 3 |
A |
A |
|
2926 |
3001 |
-75.2 |
0.975 |
|
1.102 |
1.103 |
-0.001 |
0.999 |
|
95.46 |
21.40 |
74.05 |
4.460 |
|
|
|
|
|
| 4 |
A |
A |
|
2924 |
3001 |
-77.3 |
0.974 |
|
1.103 |
1.103 |
0.000 |
1.000 |
|
45.09 |
34.52 |
10.57 |
1.306 |
|
|
|
|
|
| 5 |
A |
A |
|
2904 |
2961 |
-56.9 |
0.981 |
|
1.095 |
1.098 |
-0.003 |
0.997 |
|
41.37 |
31.57 |
9.80 |
1.311 |
|
|
|
|
|
| 6 |
A |
A |
|
2898 |
2958 |
-60.2 |
0.980 |
|
1.094 |
1.098 |
-0.003 |
0.997 |
|
49.03 |
23.61 |
25.43 |
2.077 |
|
|
|
|
|
| 7 |
A |
A |
|
2871 |
2919 |
-48.4 |
0.983 |
|
1.083 |
1.077 |
0.006 |
1.005 |
|
7.64 |
22.16 |
-14.52 |
0.345 |
|
|
|
|
|
| 8 |
A |
A |
|
2870 |
2917 |
-46.8 |
0.984 |
|
1.039 |
1.042 |
-0.003 |
0.997 |
|
57.65 |
17.87 |
39.78 |
3.226 |
|
|
|
|
|
| 9 |
A |
A |
|
2854 |
2894 |
-40.4 |
0.986 |
|
1.071 |
1.066 |
0.005 |
1.005 |
|
22.71 |
33.58 |
-10.87 |
0.676 |
|
|
|
|
|
| 10 |
A |
A |
|
2854 |
2893 |
-39.0 |
0.987 |
|
1.070 |
1.068 |
0.002 |
1.002 |
|
57.69 |
18.81 |
38.88 |
3.067 |
|
|
|
|
|
| 11 |
A |
A |
|
1663 |
1593 |
69.8 |
1.044 |
|
5.999 |
5.700 |
0.299 |
1.052 |
|
2.42 |
1.51 |
0.91 |
1.600 |
|
|
|
|
|
| 12 |
A |
A |
|
1483 |
1475 |
7.5 |
1.005 |
|
1.096 |
1.055 |
0.041 |
1.039 |
|
2.67 |
7.86 |
-5.18 |
0.340 |
|
|
|
|
|
| 13 |
A |
A |
|
1477 |
1471 |
5.8 |
1.004 |
|
1.067 |
1.053 |
0.013 |
1.013 |
|
1.43 |
2.50 |
-1.06 |
0.574 |
|
|
|
|
|
| 14 |
A |
A |
|
1476 |
1467 |
9.8 |
1.007 |
|
1.054 |
1.100 |
-0.046 |
0.958 |
|
2.69 |
0.36 |
2.33 |
7.531 |
|
|
|
|
|
| 15 |
A |
A |
|
1472 |
1459 |
13.4 |
1.009 |
|
1.083 |
1.090 |
-0.006 |
0.994 |
|
0.18 |
1.02 |
-0.84 |
0.175 |
|
|
|
|
|
| 16 |
A |
A |
|
1407 |
1383 |
24.1 |
1.017 |
|
1.310 |
1.285 |
0.025 |
1.020 |
|
1.79 |
3.54 |
-1.74 |
0.507 |
|
|
|
|
|
| 17 |
A |
A |
|
1369 |
1341 |
28.6 |
1.021 |
|
1.623 |
1.711 |
-0.088 |
0.948 |
|
2.26 |
3.24 |
-0.98 |
0.698 |
|
|
|
|
|
| 18 |
A |
A |
|
1358 |
1333 |
24.6 |
1.018 |
|
1.586 |
1.585 |
0.001 |
1.001 |
|
0.38 |
0.17 |
0.21 |
2.264 |
|
|
|
|
|
| 19 |
A |
A |
|
1326 |
1301 |
24.6 |
1.019 |
|
1.401 |
1.388 |
0.013 |
1.009 |
|
3.84 |
2.67 |
1.17 |
1.438 |
|
|
|
|
|
| 20 |
A |
A |
|
1295 |
1264 |
31.2 |
1.025 |
|
1.340 |
1.401 |
-0.061 |
0.957 |
|
0.57 |
0.39 |
0.18 |
1.462 |
|
|
|
|
|
| 21 |
A |
A |
|
1287 |
1251 |
35.7 |
1.029 |
|
1.401 |
1.445 |
-0.044 |
0.969 |
|
4.05 |
3.51 |
0.54 |
1.154 |
|
|
|
|
|
| 22 |
A |
A |
|
1220 |
1206 |
13.9 |
1.012 |
|
1.347 |
1.377 |
-0.030 |
0.978 |
|
0.41 |
0.29 |
0.12 |
1.410 |
|
|
|
|
|
| 23 |
A |
A |
|
1152 |
1140 |
12.4 |
1.011 |
|
1.447 |
2.019 |
-0.572 |
0.717 |
|
0.65 |
0.09 |
0.55 |
6.836 |
|
|
|
|
|
| 24 |
A |
A |
|
1130 |
1114 |
15.9 |
1.014 |
|
1.541 |
1.205 |
0.336 |
1.279 |
|
1.61 |
2.31 |
-0.70 |
0.698 |
|
|
|
|
|
| 25 |
A |
A |
|
1110 |
1097 |
12.7 |
1.012 |
|
1.124 |
1.283 |
-0.160 |
0.876 |
|
0.33 |
0.29 |
0.04 |
1.151 |
|
|
|
|
|
| 26 |
A |
A |
|
1087 |
1080 |
6.7 |
1.006 |
|
1.667 |
1.615 |
0.052 |
1.032 |
|
4.59 |
0.40 |
4.19 |
11.465 |
|
|
|
|
|
| 27 |
A |
A |
|
1034 |
1045 |
-11.1 |
0.989 |
|
2.300 |
1.839 |
0.461 |
1.251 |
|
2.36 |
1.92 |
0.43 |
1.224 |
|
|
|
|
|
| 28 |
A |
A |
|
983 |
965 |
18.5 |
1.019 |
|
1.262 |
1.515 |
-0.253 |
0.833 |
|
0.69 |
6.76 |
-6.07 |
0.102 |
|
|
|
|
|
| 29 |
A |
A |
|
962 |
953 |
8.2 |
1.009 |
|
1.516 |
2.591 |
-1.075 |
0.585 |
|
4.71 |
0.70 |
4.01 |
6.720 |
|
|
|
|
|
| 30 |
A |
A |
|
935 |
910 |
25.2 |
1.028 |
|
2.690 |
1.280 |
1.410 |
2.101 |
|
1.26 |
4.42 |
-3.17 |
0.284 |
|
|
|
|
|
| 31 |
A |
A |
|
914 |
907 |
7.8 |
1.009 |
|
1.267 |
1.657 |
-0.390 |
0.764 |
|
5.30 |
1.58 |
3.72 |
3.358 |
|
|
|
|
|
| 32 |
A |
A |
|
895 |
895 |
0.4 |
1.000 |
|
1.453 |
1.366 |
0.087 |
1.064 |
|
1.75 |
1.59 |
0.16 |
1.104 |
|
|
|
|
|
| 33 |
A |
A |
|
883 |
878 |
4.3 |
1.005 |
|
1.925 |
1.425 |
0.500 |
1.351 |
|
2.40 |
0.04 |
2.36 |
60.646 |
|
|
|
|
|
| 34 |
A |
A |
|
791 |
806 |
-15.4 |
0.981 |
|
2.852 |
2.715 |
0.137 |
1.050 |
|
1.05 |
1.51 |
-0.46 |
0.694 |
|
|
|
|
|
| 35 |
A |
A |
|
749 |
739 |
9.2 |
1.012 |
|
5.433 |
5.238 |
0.195 |
1.037 |
|
0.57 |
0.34 |
0.23 |
1.660 |
|
|
|
|
|
| 36 |
A |
A |
|
703 |
672 |
30.6 |
1.045 |
|
1.189 |
1.214 |
-0.025 |
0.979 |
|
36.69 |
35.37 |
1.32 |
1.037 |
|
|
|
|
|
| 37 |
A |
A |
|
551 |
541 |
10.3 |
1.019 |
|
3.111 |
3.063 |
0.048 |
1.016 |
|
2.56 |
3.56 |
-0.99 |
0.720 |
|
|
|
|
|
| 38 |
A |
A |
|
411 |
411 |
-0.2 |
1.000 |
|
1.923 |
1.839 |
0.084 |
1.046 |
|
0.56 |
0.99 |
-0.42 |
0.572 |
|
|
|
|
|
| 39 |
A |
A |
|
384 |
377 |
7.5 |
1.020 |
|
2.008 |
2.112 |
-0.104 |
0.951 |
|
0.01 |
0.10 |
-0.08 |
0.141 |
|
|
|
|
|
| 40 |
A |
A |
|
301 |
300 |
1.5 |
1.005 |
|
2.256 |
2.199 |
0.057 |
1.026 |
|
0.05 |
0.08 |
-0.02 |
0.675 |
|
|
|
|
|
| 41 |
A |
A |
|
240 |
248 |
-7.5 |
0.970 |
|
1.050 |
1.062 |
-0.012 |
0.989 |
|
0.00 |
0.01 |
-0.01 |
0.460 |
|
|
|
|
|
| 42 |
A |
A |
|
105 |
123 |
-17.8 |
0.856 |
|
2.203 |
2.178 |
0.026 |
1.012 |
|
0.04 |
0.03 |
0.00 |
1.107 |
|
|
|
|
|
| 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.