Compare vibrational frequencies for two calculations
for C6H10 (Cyclopentene, 1-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 |
|
3021 |
3050 |
-28.6 |
0.991 |
|
1.095 |
1.094 |
0.001 |
1.001 |
|
24.69 |
15.13 |
9.55 |
1.631 |
|
|
|
|
|
| 2 |
A |
A |
|
2942 |
3009 |
-66.7 |
0.978 |
|
1.101 |
1.103 |
-0.002 |
0.999 |
|
33.34 |
17.80 |
15.54 |
1.873 |
|
|
|
|
|
| 3 |
A |
A |
|
2935 |
2997 |
-61.3 |
0.980 |
|
1.106 |
1.107 |
-0.001 |
0.999 |
|
73.71 |
35.24 |
38.48 |
2.092 |
|
|
|
|
|
| 4 |
A |
A |
|
2907 |
2979 |
-72.8 |
0.976 |
|
1.078 |
1.101 |
-0.023 |
0.979 |
|
96.07 |
18.37 |
77.71 |
5.231 |
|
|
|
|
|
| 5 |
A |
A |
|
2905 |
2960 |
-55.0 |
0.981 |
|
1.097 |
1.096 |
0.000 |
1.000 |
|
20.51 |
30.66 |
-10.14 |
0.669 |
|
|
|
|
|
| 6 |
A |
A |
|
2895 |
2953 |
-58.1 |
0.980 |
|
1.093 |
1.095 |
-0.002 |
0.998 |
|
43.56 |
26.83 |
16.72 |
1.623 |
|
|
|
|
|
| 7 |
A |
A |
|
2885 |
2939 |
-54.2 |
0.982 |
|
1.086 |
1.068 |
0.018 |
1.017 |
|
14.04 |
17.02 |
-2.98 |
0.825 |
|
|
|
|
|
| 8 |
A |
A |
|
2866 |
2911 |
-45.7 |
0.984 |
|
1.041 |
1.037 |
0.004 |
1.004 |
|
57.10 |
30.90 |
26.20 |
1.848 |
|
|
|
|
|
| 9 |
A |
A |
|
2861 |
2904 |
-43.9 |
0.985 |
|
1.070 |
1.065 |
0.005 |
1.004 |
|
70.34 |
39.88 |
30.46 |
1.764 |
|
|
|
|
|
| 10 |
A |
A |
|
2856 |
2899 |
-42.7 |
0.985 |
|
1.067 |
1.064 |
0.003 |
1.002 |
|
40.02 |
28.37 |
11.65 |
1.411 |
|
|
|
|
|
| 11 |
A |
A |
|
1699 |
1636 |
62.9 |
1.038 |
|
6.883 |
6.322 |
0.561 |
1.089 |
|
3.09 |
0.94 |
2.16 |
3.305 |
|
|
|
|
|
| 12 |
A |
A |
|
1495 |
1481 |
14.2 |
1.010 |
|
1.111 |
1.111 |
-0.000 |
1.000 |
|
0.18 |
0.57 |
-0.39 |
0.317 |
|
|
|
|
|
| 13 |
A |
A |
|
1476 |
1467 |
9.0 |
1.006 |
|
1.096 |
1.063 |
0.033 |
1.031 |
|
0.30 |
6.60 |
-6.30 |
0.046 |
|
|
|
|
|
| 14 |
A |
A |
|
1470 |
1463 |
6.3 |
1.004 |
|
1.059 |
1.091 |
-0.032 |
0.971 |
|
4.64 |
0.55 |
4.09 |
8.381 |
|
|
|
|
|
| 15 |
A |
A |
|
1466 |
1457 |
8.7 |
1.006 |
|
1.086 |
1.085 |
0.001 |
1.001 |
|
0.39 |
0.73 |
-0.34 |
0.536 |
|
|
|
|
|
| 16 |
A |
A |
|
1460 |
1454 |
6.6 |
1.005 |
|
1.046 |
1.049 |
-0.003 |
0.997 |
|
6.53 |
8.86 |
-2.33 |
0.737 |
|
|
|
|
|
| 17 |
A |
A |
|
1409 |
1385 |
24.2 |
1.017 |
|
1.321 |
1.312 |
0.009 |
1.007 |
|
0.78 |
1.68 |
-0.90 |
0.465 |
|
|
|
|
|
| 18 |
A |
A |
|
1350 |
1322 |
28.3 |
1.021 |
|
1.787 |
1.940 |
-0.154 |
0.921 |
|
1.42 |
1.38 |
0.04 |
1.027 |
|
|
|
|
|
| 19 |
A |
A |
|
1327 |
1297 |
30.8 |
1.024 |
|
1.622 |
1.454 |
0.168 |
1.116 |
|
0.90 |
1.04 |
-0.14 |
0.869 |
|
|
|
|
|
| 20 |
A |
A |
|
1316 |
1290 |
26.6 |
1.021 |
|
1.464 |
1.645 |
-0.182 |
0.890 |
|
4.04 |
2.08 |
1.95 |
1.936 |
|
|
|
|
|
| 21 |
A |
A |
|
1270 |
1241 |
28.9 |
1.023 |
|
1.397 |
1.382 |
0.014 |
1.010 |
|
1.10 |
0.81 |
0.29 |
1.358 |
|
|
|
|
|
| 22 |
A |
A |
|
1231 |
1212 |
18.9 |
1.016 |
|
1.379 |
1.678 |
-0.300 |
0.821 |
|
0.78 |
1.10 |
-0.32 |
0.707 |
|
|
|
|
|
| 23 |
A |
A |
|
1216 |
1197 |
18.7 |
1.016 |
|
1.226 |
1.255 |
-0.029 |
0.977 |
|
1.55 |
1.29 |
0.26 |
1.204 |
|
|
|
|
|
| 24 |
A |
A |
|
1147 |
1139 |
8.3 |
1.007 |
|
1.491 |
1.744 |
-0.253 |
0.855 |
|
2.25 |
0.93 |
1.32 |
2.427 |
|
|
|
|
|
| 25 |
A |
A |
|
1135 |
1114 |
20.7 |
1.019 |
|
1.565 |
1.239 |
0.326 |
1.263 |
|
0.42 |
1.06 |
-0.65 |
0.391 |
|
|
|
|
|
| 26 |
A |
A |
|
1078 |
1062 |
16.8 |
1.016 |
|
1.652 |
1.651 |
0.001 |
1.000 |
|
2.83 |
0.58 |
2.25 |
4.839 |
|
|
|
|
|
| 27 |
A |
A |
|
1021 |
1017 |
4.1 |
1.004 |
|
1.409 |
1.844 |
-0.435 |
0.764 |
|
5.60 |
1.65 |
3.96 |
3.402 |
|
|
|
|
|
| 28 |
A |
A |
|
1006 |
998 |
8.6 |
1.009 |
|
1.459 |
1.401 |
0.059 |
1.042 |
|
3.54 |
4.88 |
-1.34 |
0.725 |
|
|
|
|
|
| 29 |
A |
A |
|
1000 |
989 |
11.3 |
1.011 |
|
1.917 |
1.372 |
0.544 |
1.397 |
|
1.42 |
4.12 |
-2.71 |
0.344 |
|
|
|
|
|
| 30 |
A |
A |
|
909 |
918 |
-9.6 |
0.990 |
|
1.924 |
1.881 |
0.042 |
1.022 |
|
1.99 |
1.21 |
0.78 |
1.643 |
|
|
|
|
|
| 31 |
A |
A |
|
887 |
896 |
-9.4 |
0.990 |
|
1.710 |
2.133 |
-0.424 |
0.801 |
|
0.20 |
0.51 |
-0.31 |
0.391 |
|
|
|
|
|
| 32 |
A |
A |
|
877 |
879 |
-2.8 |
0.997 |
|
1.813 |
1.681 |
0.132 |
1.079 |
|
2.17 |
0.25 |
1.92 |
8.598 |
|
|
|
|
|
| 33 |
A |
A |
|
845 |
851 |
-6.5 |
0.992 |
|
2.647 |
2.376 |
0.271 |
1.114 |
|
1.47 |
0.43 |
1.03 |
3.379 |
|
|
|
|
|
| 34 |
A |
A |
|
826 |
804 |
22.3 |
1.028 |
|
1.412 |
1.901 |
-0.488 |
0.743 |
|
10.06 |
0.81 |
9.25 |
12.423 |
|
|
|
|
|
| 35 |
A |
A |
|
785 |
766 |
19.9 |
1.026 |
|
1.949 |
1.328 |
0.621 |
1.468 |
|
3.17 |
14.80 |
-11.63 |
0.214 |
|
|
|
|
|
| 36 |
A |
A |
|
635 |
618 |
16.7 |
1.027 |
|
2.052 |
2.159 |
-0.106 |
0.951 |
|
0.90 |
1.58 |
-0.69 |
0.566 |
|
|
|
|
|
| 37 |
A |
A |
|
554 |
551 |
3.4 |
1.006 |
|
3.488 |
3.103 |
0.385 |
1.124 |
|
0.08 |
0.08 |
0.01 |
1.064 |
|
|
|
|
|
| 38 |
A |
A |
|
430 |
413 |
17.4 |
1.042 |
|
2.057 |
2.165 |
-0.108 |
0.950 |
|
3.10 |
2.85 |
0.25 |
1.086 |
|
|
|
|
|
| 39 |
A |
A |
|
307 |
304 |
2.9 |
1.010 |
|
2.411 |
2.378 |
0.033 |
1.014 |
|
0.53 |
0.47 |
0.06 |
1.132 |
|
|
|
|
|
| 40 |
A |
A |
|
234 |
236 |
-2.5 |
0.989 |
|
2.012 |
1.900 |
0.111 |
1.058 |
|
1.95 |
2.04 |
-0.09 |
0.957 |
|
|
|
|
|
| 41 |
A |
A |
|
170 |
170 |
-0.0 |
1.000 |
|
1.101 |
1.115 |
-0.015 |
0.987 |
|
0.35 |
0.55 |
-0.20 |
0.640 |
|
|
|
|
|
| 42 |
A |
A |
|
128 |
155 |
-27.3 |
0.824 |
|
1.660 |
1.723 |
-0.063 |
0.963 |
|
0.06 |
0.13 |
-0.07 |
0.443 |
|
|
|
|
|
| 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.