Compare vibrational frequencies for two calculations
for C2H7+ (Ethane, protonated)
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 |
|
3115 |
3153 |
-37.6 |
0.988 |
|
1.119 |
1.119 |
-0.000 |
1.000 |
|
12.25 |
12.59 |
-0.34 |
0.973 |
|
|
|
|
|
2 |
A |
A |
|
3078 |
3095 |
-17.4 |
0.994 |
|
1.111 |
1.096 |
0.015 |
1.014 |
|
31.15 |
45.80 |
-14.65 |
0.680 |
|
|
|
|
|
3 |
A |
A |
|
2945 |
2954 |
-9.0 |
0.997 |
|
1.024 |
1.036 |
-0.013 |
0.988 |
|
1.45 |
2.45 |
-1.00 |
0.592 |
|
|
|
|
|
4 |
A |
A |
|
1682 |
1991 |
-309.3 |
0.845 |
|
1.102 |
1.097 |
0.004 |
1.004 |
|
8.93 |
45.80 |
-36.86 |
0.195 |
|
|
|
|
|
5 |
A |
A |
|
1413 |
1424 |
-10.7 |
0.992 |
|
1.056 |
1.045 |
0.011 |
1.010 |
|
0.14 |
2.03 |
-1.89 |
0.069 |
|
|
|
|
|
6 |
A |
A |
|
1394 |
1404 |
-10.2 |
0.993 |
|
1.099 |
1.074 |
0.024 |
1.023 |
|
30.74 |
35.99 |
-5.26 |
0.854 |
|
|
|
|
|
7 |
A |
A |
|
1344 |
1338 |
5.9 |
1.004 |
|
1.067 |
1.044 |
0.022 |
1.021 |
|
0.00 |
0.64 |
-0.64 |
0.007 |
|
|
|
|
|
8 |
A |
A |
|
1062 |
1088 |
-25.9 |
0.976 |
|
1.200 |
1.264 |
-0.064 |
0.950 |
|
0.01 |
0.24 |
-0.23 |
0.061 |
|
|
|
|
|
9 |
A |
A |
|
761 |
842 |
-80.9 |
0.904 |
|
1.081 |
1.035 |
0.047 |
1.045 |
|
1.89 |
3.99 |
-2.10 |
0.473 |
|
|
|
|
|
10 |
A |
A |
|
257 |
335 |
-78.3 |
0.767 |
|
3.392 |
4.489 |
-1.097 |
0.756 |
|
4.02 |
4.85 |
-0.83 |
0.829 |
|
|
|
|
|
11 |
A |
A |
|
179 |
240 |
-61.4 |
0.744 |
|
1.032 |
1.042 |
-0.010 |
0.991 |
|
0.36 |
1.72 |
-1.36 |
0.208 |
|
|
|
|
|
12 |
A |
B |
|
3116 |
3156 |
-40.6 |
0.987 |
|
1.117 |
1.116 |
0.001 |
1.001 |
|
30.82 |
48.43 |
-17.61 |
0.636 |
|
|
|
|
|
13 |
A |
B |
|
3075 |
3091 |
-15.9 |
0.995 |
|
1.113 |
1.100 |
0.013 |
1.012 |
|
30.74 |
14.65 |
16.09 |
2.099 |
|
|
|
|
|
14 |
A |
B |
|
2943 |
2956 |
-12.7 |
0.996 |
|
1.021 |
1.033 |
-0.011 |
0.989 |
|
13.77 |
34.38 |
-20.60 |
0.401 |
|
|
|
|
|
15 |
A |
B |
|
2089 |
2118 |
-29.5 |
0.986 |
|
1.009 |
1.017 |
-0.008 |
0.992 |
|
1349.70 |
89.55 |
1260.15 |
15.072 |
|
|
|
|
|
16 |
A |
B |
|
1419 |
1426 |
-7.0 |
0.995 |
|
1.049 |
1.047 |
0.002 |
1.002 |
|
3.93 |
2.66 |
1.27 |
1.478 |
|
|
|
|
|
17 |
A |
B |
|
1404 |
1403 |
1.5 |
1.001 |
|
1.057 |
1.052 |
0.005 |
1.005 |
|
28.76 |
45.52 |
-16.76 |
0.632 |
|
|
|
|
|
18 |
A |
B |
|
1206 |
1259 |
-53.4 |
0.958 |
|
1.113 |
1.205 |
-0.092 |
0.924 |
|
49.06 |
5.42 |
43.63 |
9.045 |
|
|
|
|
|
19 |
A |
B |
|
1165 |
1132 |
33.0 |
1.029 |
|
1.158 |
1.089 |
0.069 |
1.064 |
|
76.74 |
16.37 |
60.37 |
4.688 |
|
|
|
|
|
20 |
A |
B |
|
870 |
1007 |
-136.9 |
0.864 |
|
1.270 |
1.290 |
-0.020 |
0.984 |
|
624.14 |
70.90 |
553.24 |
8.804 |
|
|
|
|
|
21 |
A |
B |
|
143 |
254 |
-110.6 |
0.565 |
|
1.009 |
1.010 |
-0.001 |
0.999 |
|
0.87 |
5.74 |
-4.88 |
0.151 |
|
|
|
|
|
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.