Compare vibrational frequencies for two calculations
for N2H5+ (protonated hydrazine)
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' |
|
3355 |
3313 |
42.1 |
1.013 |
|
1.050 |
1.050 |
0.000 |
1.000 |
|
1.05 |
1.05 |
0.00 |
1.000 |
|
|
|
|
|
2 |
A' |
A' |
|
3321 |
3281 |
40.2 |
1.012 |
|
1.096 |
1.091 |
0.005 |
1.004 |
|
1.10 |
1.09 |
0.00 |
1.004 |
|
|
|
|
|
3 |
A' |
A' |
|
3232 |
3178 |
54.4 |
1.017 |
|
1.034 |
1.036 |
-0.002 |
0.998 |
|
1.03 |
1.04 |
-0.00 |
0.998 |
|
|
|
|
|
4 |
A' |
A' |
|
1670 |
1651 |
18.8 |
1.011 |
|
1.040 |
1.040 |
0.000 |
1.000 |
|
1.04 |
1.04 |
0.00 |
1.000 |
|
|
|
|
|
5 |
A' |
A' |
|
1636 |
1614 |
21.6 |
1.013 |
|
1.067 |
1.067 |
-0.001 |
0.999 |
|
1.07 |
1.07 |
-0.00 |
0.999 |
|
|
|
|
|
6 |
A' |
A' |
|
1560 |
1519 |
40.7 |
1.027 |
|
1.166 |
1.145 |
0.021 |
1.018 |
|
1.17 |
1.15 |
0.02 |
1.018 |
|
|
|
|
|
7 |
A' |
A' |
|
1177 |
1173 |
3.8 |
1.003 |
|
1.389 |
1.445 |
-0.055 |
0.962 |
|
1.39 |
1.44 |
-0.06 |
0.962 |
|
|
|
|
|
8 |
A' |
A' |
|
1039 |
1041 |
-2.1 |
0.998 |
|
1.524 |
1.378 |
0.145 |
1.105 |
|
1.52 |
1.38 |
0.15 |
1.105 |
|
|
|
|
|
9 |
A' |
A' |
|
894 |
882 |
11.6 |
1.013 |
|
2.223 |
2.553 |
-0.331 |
0.870 |
|
2.22 |
2.55 |
-0.33 |
0.870 |
|
|
|
|
|
10 |
A" |
A" |
|
3453 |
3421 |
32.2 |
1.009 |
|
1.102 |
1.100 |
0.002 |
1.002 |
|
1.10 |
1.10 |
0.00 |
1.002 |
|
|
|
|
|
11 |
A" |
A" |
|
3336 |
3308 |
28.6 |
1.009 |
|
1.097 |
1.095 |
0.002 |
1.002 |
|
1.10 |
1.10 |
0.00 |
1.002 |
|
|
|
|
|
12 |
A" |
A" |
|
1645 |
1622 |
23.2 |
1.014 |
|
1.034 |
1.034 |
-0.001 |
0.999 |
|
1.03 |
1.03 |
-0.00 |
0.999 |
|
|
|
|
|
13 |
A" |
A" |
|
1410 |
1386 |
23.9 |
1.017 |
|
1.277 |
1.270 |
0.007 |
1.006 |
|
1.28 |
1.27 |
0.01 |
1.006 |
|
|
|
|
|
14 |
A" |
A" |
|
1032 |
1024 |
8.2 |
1.008 |
|
1.058 |
1.061 |
-0.003 |
0.997 |
|
1.06 |
1.06 |
-0.00 |
0.997 |
|
|
|
|
|
15 |
A" |
A" |
|
307 |
327 |
-20.1 |
0.939 |
|
1.030 |
1.032 |
-0.002 |
0.998 |
|
1.03 |
1.03 |
-0.00 |
0.998 |
|
|
|
|
|
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.