Compare vibrational frequencies for two calculations
for C5H10O (2-Pentanone)
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' |
|
2984 |
3048 |
-64.2 |
0.979 |
|
1.103 |
1.104 |
-0.002 |
0.999 |
|
15.90 |
6.60 |
9.30 |
2.409 |
|
|
|
|
|
| 2 |
A' |
A' |
|
2934 |
3011 |
-76.8 |
0.974 |
|
1.100 |
1.103 |
-0.002 |
0.998 |
|
58.73 |
27.93 |
30.80 |
2.103 |
|
|
|
|
|
| 3 |
A' |
A' |
|
2901 |
2947 |
-46.4 |
0.984 |
|
1.063 |
1.062 |
0.002 |
1.002 |
|
16.51 |
14.52 |
1.98 |
1.136 |
|
|
|
|
|
| 4 |
A' |
A' |
|
2883 |
2929 |
-46.1 |
0.984 |
|
1.040 |
1.037 |
0.003 |
1.003 |
|
13.23 |
3.80 |
9.43 |
3.481 |
|
|
|
|
|
| 5 |
A' |
A' |
|
2872 |
2924 |
-51.9 |
0.982 |
|
1.038 |
1.036 |
0.002 |
1.002 |
|
39.45 |
22.13 |
17.33 |
1.783 |
|
|
|
|
|
| 6 |
A' |
A' |
|
2860 |
2900 |
-40.0 |
0.986 |
|
1.060 |
1.061 |
-0.001 |
0.999 |
|
12.15 |
10.21 |
1.95 |
1.191 |
|
|
|
|
|
| 7 |
A' |
A' |
|
1810 |
1681 |
128.7 |
1.077 |
|
11.136 |
9.317 |
1.819 |
1.195 |
|
197.99 |
74.52 |
123.47 |
2.657 |
|
|
|
|
|
| 8 |
A' |
A' |
|
1485 |
1480 |
4.2 |
1.003 |
|
1.086 |
1.074 |
0.012 |
1.011 |
|
3.73 |
5.22 |
-1.49 |
0.715 |
|
|
|
|
|
| 9 |
A' |
A' |
|
1469 |
1464 |
4.3 |
1.003 |
|
1.057 |
1.062 |
-0.005 |
0.995 |
|
1.87 |
2.71 |
-0.84 |
0.690 |
|
|
|
|
|
| 10 |
A' |
A' |
|
1450 |
1445 |
5.1 |
1.004 |
|
1.070 |
1.069 |
0.001 |
1.001 |
|
15.94 |
17.92 |
-1.97 |
0.890 |
|
|
|
|
|
| 11 |
A' |
A' |
|
1443 |
1434 |
9.4 |
1.007 |
|
1.076 |
1.083 |
-0.007 |
0.993 |
|
0.89 |
3.47 |
-2.57 |
0.258 |
|
|
|
|
|
| 12 |
A' |
A' |
|
1412 |
1390 |
22.5 |
1.016 |
|
1.498 |
1.281 |
0.217 |
1.169 |
|
18.16 |
3.98 |
14.19 |
4.569 |
|
|
|
|
|
| 13 |
A' |
A' |
|
1404 |
1371 |
32.6 |
1.024 |
|
1.470 |
1.834 |
-0.363 |
0.802 |
|
27.80 |
46.69 |
-18.89 |
0.595 |
|
|
|
|
|
| 14 |
A' |
A' |
|
1389 |
1358 |
31.0 |
1.023 |
|
1.300 |
1.318 |
-0.018 |
0.986 |
|
8.37 |
17.43 |
-9.06 |
0.480 |
|
|
|
|
|
| 15 |
A' |
A' |
|
1311 |
1285 |
26.3 |
1.020 |
|
1.497 |
1.616 |
-0.119 |
0.927 |
|
8.80 |
19.40 |
-10.60 |
0.454 |
|
|
|
|
|
| 16 |
A' |
A' |
|
1166 |
1156 |
9.4 |
1.008 |
|
2.102 |
2.018 |
0.083 |
1.041 |
|
71.01 |
53.66 |
17.35 |
1.323 |
|
|
|
|
|
| 17 |
A' |
A' |
|
1102 |
1101 |
1.6 |
1.001 |
|
2.047 |
2.161 |
-0.115 |
0.947 |
|
0.56 |
0.24 |
0.33 |
2.394 |
|
|
|
|
|
| 18 |
A' |
A' |
|
1008 |
1037 |
-29.1 |
0.972 |
|
2.469 |
2.414 |
0.055 |
1.023 |
|
0.40 |
0.10 |
0.30 |
4.023 |
|
|
|
|
|
| 19 |
A' |
A' |
|
949 |
940 |
9.4 |
1.010 |
|
1.561 |
1.491 |
0.070 |
1.047 |
|
5.12 |
1.89 |
3.23 |
2.710 |
|
|
|
|
|
| 20 |
A' |
A' |
|
874 |
887 |
-13.9 |
0.984 |
|
2.306 |
2.245 |
0.061 |
1.027 |
|
5.40 |
8.08 |
-2.67 |
0.669 |
|
|
|
|
|
| 21 |
A' |
A' |
|
805 |
804 |
0.8 |
1.001 |
|
3.031 |
2.924 |
0.107 |
1.037 |
|
0.11 |
0.59 |
-0.48 |
0.190 |
|
|
|
|
|
| 22 |
A' |
A' |
|
575 |
570 |
5.7 |
1.010 |
|
4.160 |
4.216 |
-0.056 |
0.987 |
|
20.96 |
12.46 |
8.50 |
1.682 |
|
|
|
|
|
| 23 |
A' |
A' |
|
379 |
380 |
-0.9 |
0.998 |
|
2.630 |
2.594 |
0.036 |
1.014 |
|
1.28 |
1.03 |
0.26 |
1.251 |
|
|
|
|
|
| 24 |
A' |
A' |
|
327 |
330 |
-2.6 |
0.992 |
|
3.797 |
3.769 |
0.028 |
1.007 |
|
3.76 |
2.99 |
0.76 |
1.255 |
|
|
|
|
|
| 25 |
A' |
A' |
|
169 |
171 |
-1.4 |
0.992 |
|
3.233 |
3.231 |
0.002 |
1.001 |
|
5.16 |
4.49 |
0.68 |
1.151 |
|
|
|
|
|
| 26 |
A" |
A" |
|
2942 |
3009 |
-67.4 |
0.978 |
|
1.105 |
1.104 |
0.001 |
1.001 |
|
88.25 |
49.40 |
38.86 |
1.787 |
|
|
|
|
|
| 27 |
A" |
A" |
|
2933 |
3006 |
-73.4 |
0.976 |
|
1.101 |
1.101 |
0.000 |
1.000 |
|
12.66 |
4.09 |
8.57 |
3.095 |
|
|
|
|
|
| 28 |
A" |
A" |
|
2914 |
2989 |
-75.1 |
0.975 |
|
1.103 |
1.104 |
-0.001 |
0.999 |
|
10.80 |
0.52 |
10.28 |
20.676 |
|
|
|
|
|
| 29 |
A" |
A" |
|
2883 |
2941 |
-57.5 |
0.980 |
|
1.101 |
1.100 |
0.000 |
1.000 |
|
11.41 |
7.30 |
4.11 |
1.562 |
|
|
|
|
|
| 30 |
A" |
A" |
|
1478 |
1476 |
1.5 |
1.001 |
|
1.042 |
1.043 |
-0.001 |
0.999 |
|
4.89 |
6.77 |
-1.87 |
0.723 |
|
|
|
|
|
| 31 |
A" |
A" |
|
1458 |
1450 |
7.5 |
1.005 |
|
1.048 |
1.050 |
-0.002 |
0.998 |
|
9.97 |
11.98 |
-2.01 |
0.832 |
|
|
|
|
|
| 32 |
A" |
A" |
|
1303 |
1285 |
17.9 |
1.014 |
|
1.086 |
1.089 |
-0.003 |
0.997 |
|
0.15 |
0.16 |
-0.02 |
0.889 |
|
|
|
|
|
| 33 |
A" |
A" |
|
1237 |
1222 |
14.9 |
1.012 |
|
1.328 |
1.362 |
-0.034 |
0.975 |
|
0.02 |
0.00 |
0.02 |
8.810 |
|
|
|
|
|
| 34 |
A" |
A" |
|
1132 |
1112 |
20.3 |
1.018 |
|
1.893 |
1.794 |
0.099 |
1.055 |
|
0.93 |
0.77 |
0.16 |
1.215 |
|
|
|
|
|
| 35 |
A" |
A" |
|
966 |
952 |
14.0 |
1.015 |
|
1.230 |
1.225 |
0.005 |
1.004 |
|
1.11 |
0.91 |
0.20 |
1.216 |
|
|
|
|
|
| 36 |
A" |
A" |
|
822 |
819 |
2.8 |
1.003 |
|
1.239 |
1.235 |
0.003 |
1.003 |
|
0.02 |
0.40 |
-0.37 |
0.062 |
|
|
|
|
|
| 37 |
A" |
A" |
|
707 |
707 |
-0.1 |
1.000 |
|
1.154 |
1.149 |
0.005 |
1.004 |
|
2.95 |
3.84 |
-0.88 |
0.770 |
|
|
|
|
|
| 38 |
A" |
A" |
|
466 |
452 |
14.2 |
1.031 |
|
1.972 |
2.030 |
-0.058 |
0.971 |
|
1.57 |
0.04 |
1.53 |
37.087 |
|
|
|
|
|
| 39 |
A" |
A" |
|
235 |
244 |
-8.1 |
0.967 |
|
1.081 |
1.080 |
0.001 |
1.001 |
|
0.02 |
0.03 |
-0.01 |
0.561 |
|
|
|
|
|
| 40 |
A" |
A" |
|
99 |
103 |
-4.0 |
0.961 |
|
1.331 |
1.253 |
0.079 |
1.063 |
|
0.00 |
0.00 |
-0.00 |
0.714 |
|
|
|
|
|
| 41 |
A" |
A" |
|
95 |
92 |
2.3 |
1.025 |
|
2.239 |
2.442 |
-0.203 |
0.917 |
|
1.20 |
0.68 |
0.52 |
1.771 |
|
|
|
|
|
| 42 |
A" |
A" |
|
25 |
31 |
-5.9 |
0.812 |
|
1.441 |
1.460 |
-0.019 |
0.987 |
|
0.30 |
0.32 |
-0.01 |
0.953 |
|
|
|
|
|
| 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.