Compare vibrational frequencies for two calculations
for C3H6O (Oxetane)
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 |
A1 |
A1 |
|
2927 |
2973 |
-46.4 |
0.984 |
|
1.063 |
1.061 |
0.002 |
1.002 |
|
26.03 |
18.74 |
7.30 |
1.390 |
|
|
|
|
|
2 |
A1 |
A1 |
|
2903 |
2927 |
-24.4 |
0.992 |
|
1.058 |
1.058 |
0.000 |
1.000 |
|
12.65 |
1.54 |
11.11 |
8.205 |
|
|
|
|
|
3 |
A1 |
A1 |
|
1531 |
1519 |
12.0 |
1.008 |
|
1.132 |
1.123 |
0.009 |
1.008 |
|
0.00 |
0.02 |
-0.02 |
0.116 |
|
|
|
|
|
4 |
A1 |
A1 |
|
1474 |
1465 |
9.2 |
1.006 |
|
1.113 |
1.102 |
0.011 |
1.010 |
|
1.88 |
2.44 |
-0.56 |
0.769 |
|
|
|
|
|
5 |
A1 |
A1 |
|
1379 |
1337 |
42.2 |
1.032 |
|
1.457 |
1.429 |
0.028 |
1.020 |
|
13.18 |
3.06 |
10.11 |
4.303 |
|
|
|
|
|
6 |
A1 |
A1 |
|
1028 |
1018 |
10.3 |
1.010 |
|
4.953 |
4.043 |
0.910 |
1.225 |
|
20.58 |
3.21 |
17.37 |
6.406 |
|
|
|
|
|
7 |
A1 |
A1 |
|
925 |
900 |
24.6 |
1.027 |
|
2.675 |
3.283 |
-0.608 |
0.815 |
|
31.53 |
28.94 |
2.60 |
1.090 |
|
|
|
|
|
8 |
A1 |
A1 |
|
808 |
763 |
45.6 |
1.060 |
|
5.830 |
6.100 |
-0.270 |
0.956 |
|
5.26 |
4.30 |
0.96 |
1.224 |
|
|
|
|
|
9 |
A2 |
A2 |
|
2937 |
2975 |
-38.8 |
0.987 |
|
1.112 |
1.112 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
10 |
A2 |
A2 |
|
1212 |
1200 |
12.3 |
1.010 |
|
1.127 |
1.141 |
-0.015 |
0.987 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
11 |
A2 |
A2 |
|
1145 |
1122 |
23.7 |
1.021 |
|
1.097 |
1.082 |
0.015 |
1.014 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
12 |
A2 |
A2 |
|
815 |
819 |
-4.3 |
0.995 |
|
1.084 |
1.086 |
-0.002 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
13 |
B1 |
B1 |
|
2972 |
3035 |
-63.2 |
0.979 |
|
1.110 |
1.110 |
0.000 |
1.000 |
|
84.29 |
26.78 |
57.51 |
3.148 |
|
|
|
|
|
14 |
B1 |
B1 |
|
2934 |
2974 |
-40.8 |
0.986 |
|
1.115 |
1.115 |
0.000 |
1.000 |
|
72.86 |
72.98 |
-0.11 |
0.998 |
|
|
|
|
|
15 |
B1 |
B1 |
|
1188 |
1159 |
28.9 |
1.025 |
|
1.267 |
1.395 |
-0.128 |
0.908 |
|
0.43 |
1.59 |
-1.17 |
0.267 |
|
|
|
|
|
16 |
B1 |
B1 |
|
1143 |
1104 |
38.9 |
1.035 |
|
1.540 |
1.380 |
0.160 |
1.116 |
|
6.36 |
1.60 |
4.75 |
3.968 |
|
|
|
|
|
17 |
B1 |
B1 |
|
744 |
748 |
-4.1 |
0.994 |
|
1.067 |
1.066 |
0.001 |
1.001 |
|
0.00 |
0.23 |
-0.23 |
0.001 |
|
|
|
|
|
18 |
B1 |
B1 |
|
81 |
86i |
167.4 |
-0.937 |
|
1.875 |
1.877 |
-0.001 |
0.999 |
|
4.77 |
3.35 |
1.42 |
1.425 |
|
|
|
|
|
19 |
B2 |
B2 |
|
2895 |
2920 |
-24.9 |
0.991 |
|
1.054 |
1.054 |
0.000 |
1.000 |
|
169.30 |
126.32 |
42.98 |
1.340 |
|
|
|
|
|
20 |
B2 |
B2 |
|
1503 |
1491 |
11.7 |
1.008 |
|
1.090 |
1.087 |
0.003 |
1.003 |
|
7.57 |
4.25 |
3.32 |
1.782 |
|
|
|
|
|
21 |
B2 |
B2 |
|
1302 |
1267 |
35.1 |
1.028 |
|
1.294 |
1.308 |
-0.014 |
0.989 |
|
0.10 |
0.43 |
-0.33 |
0.236 |
|
|
|
|
|
22 |
B2 |
B2 |
|
1261 |
1226 |
34.7 |
1.028 |
|
1.510 |
1.506 |
0.004 |
1.003 |
|
6.88 |
10.75 |
-3.87 |
0.640 |
|
|
|
|
|
23 |
B2 |
B2 |
|
1053 |
1009 |
44.7 |
1.044 |
|
11.157 |
9.618 |
1.539 |
1.160 |
|
134.25 |
87.81 |
46.44 |
1.529 |
|
|
|
|
|
24 |
B2 |
B2 |
|
908 |
932 |
-23.7 |
0.975 |
|
2.339 |
2.388 |
-0.049 |
0.980 |
|
1.62 |
8.59 |
-6.97 |
0.188 |
|
|
|
|
|
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.