Jump to
S1C2
Energy calculated at MP2=FULL/6-31+G**
| hartrees |
Energy at 0K | -130.745308 |
Energy at 298.15K | -130.747354 |
HF Energy | -130.403158 |
Nuclear repulsion energy | 35.167862 |
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 MP2=FULL/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3544 |
3329 |
15.90 |
|
|
|
2 |
A1 |
1719 |
1615 |
15.00 |
|
|
|
3 |
A1 |
1515 |
1422 |
20.63 |
|
|
|
4 |
B1 |
146 |
137 |
211.06 |
|
|
|
5 |
B2 |
3706 |
3481 |
21.18 |
|
|
|
6 |
B2 |
1284 |
1206 |
3.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5956.7 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5594.5 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 MP2=FULL/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-0.540 |
O2 |
0.000 |
0.000 |
0.734 |
H3 |
0.000 |
0.876 |
-1.046 |
H4 |
0.000 |
-0.876 |
-1.046 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
N1 | | 1.2731 | 1.0121 | 1.0121 |
O2 | 1.2731 | | 1.9835 | 1.9835 | H3 | 1.0121 | 1.9835 | | 1.7527 | H4 | 1.0121 | 1.9835 | 1.7527 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
H3 |
120.017 |
|
O2 |
N1 |
H4 |
120.017 |
H3 |
N1 |
H4 |
119.966 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31+G**
| hartrees |
Energy at 0K | -130.744481 |
Energy at 298.15K | |
HF Energy | -130.404205 |
Nuclear repulsion energy | 35.314867 |
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 MP2=FULL/6-31+G**
Geometric Data calculated at MP2=FULL/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
-0.025 |
0.543 |
0.000 |
O2 |
-0.025 |
-0.730 |
0.000 |
H3 |
0.186 |
1.021 |
0.853 |
H4 |
0.186 |
1.021 |
-0.853 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
N1 | | 1.2731 | 1.0002 | 1.0002 |
O2 | 1.2731 | | 1.9594 | 1.9594 | H3 | 1.0002 | 1.9594 | | 1.7054 | H4 | 1.0002 | 1.9594 | 1.7054 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
H3 |
118.577 |
|
O2 |
N1 |
H4 |
118.577 |
H3 |
N1 |
H4 |
116.982 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability