Jump to
S1C2
Energy calculated at MP4/6-31G*
| hartrees |
Energy at 0K | -93.680524 |
Energy at 298.15K | -93.681804 |
HF Energy | -93.390942 |
Nuclear repulsion energy | 28.334959 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3359 |
3207 |
|
|
|
|
2 |
A' |
2989 |
2854 |
|
|
|
|
3 |
A' |
2343 |
2238 |
|
|
|
|
4 |
A' |
1046 |
999 |
|
|
|
|
5 |
A' |
792 |
757 |
|
|
|
|
6 |
A" |
947 |
904 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5738.2 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5478.8 cm
-1
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.
Geometric Data calculated at MP4/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.109 |
0.632 |
0.000 |
N2 |
0.109 |
-0.581 |
0.000 |
H3 |
-0.668 |
1.419 |
0.000 |
H4 |
-0.755 |
-1.140 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2128 | 1.1065 | 1.9718 |
N2 | 1.2128 | | 2.1461 | 1.0298 | H3 | 1.1065 | 2.1461 | | 2.5613 | H4 | 1.9718 | 1.0298 | 2.5613 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
122.896 |
|
H3 |
C1 |
N2 |
135.386 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP4/6-31G*
| hartrees |
Energy at 0K | -93.689898 |
Energy at 298.15K | -93.691229 |
HF Energy | -93.397091 |
Nuclear repulsion energy | 28.278769 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3490 |
3332 |
|
|
|
|
2 |
A' |
3034 |
2897 |
|
|
|
|
3 |
A' |
2401 |
2293 |
|
|
|
|
4 |
A' |
1226 |
1170 |
|
|
|
|
5 |
A' |
856 |
817 |
|
|
|
|
6 |
A" |
991 |
947 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5999.2 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5728.0 cm
-1
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.
Geometric Data calculated at MP4/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.002 |
0.646 |
0.000 |
N2 |
-0.002 |
-0.577 |
0.000 |
H3 |
0.915 |
1.261 |
0.000 |
H4 |
-0.883 |
-1.100 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2225 | 1.1044 | 1.9550 |
N2 | 1.2225 | | 2.0539 | 1.0239 | H3 | 1.1044 | 2.0539 | | 2.9672 | H4 | 1.9550 | 1.0239 | 2.9672 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
120.719 |
|
H3 |
C1 |
N2 |
123.850 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability