Jump to
S1C2
Energy calculated at CID/3-21G
| hartrees |
Energy at 0K | -129.869289 |
Energy at 298.15K | |
HF Energy | -129.665924 |
Nuclear repulsion energy | 33.864566 |
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 CID/3-21G
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 |
3531 |
3289 |
27.39 |
|
|
|
2 |
A1 |
1732 |
1614 |
39.49 |
|
|
|
3 |
A1 |
1248 |
1163 |
28.76 |
|
|
|
4 |
B1 |
225i |
210i |
361.23 |
|
|
|
5 |
B2 |
3682 |
3430 |
6.85 |
|
|
|
6 |
B2 |
1246 |
1160 |
2.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5606.5 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5223.0 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 CID/3-21G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-0.573 |
O2 |
0.000 |
0.000 |
0.769 |
H3 |
0.000 |
0.878 |
-1.072 |
H4 |
0.000 |
-0.878 |
-1.072 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
N1 | | 1.3424 | 1.0097 | 1.0097 |
O2 | 1.3424 | | 2.0397 | 2.0397 | H3 | 1.0097 | 2.0397 | | 1.7560 | H4 | 1.0097 | 2.0397 | 1.7560 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
H3 |
119.593 |
|
O2 |
N1 |
H4 |
119.593 |
H3 |
N1 |
H4 |
120.814 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CID/3-21G
| hartrees |
Energy at 0K | -129.869364 |
Energy at 298.15K | -129.871590 |
HF Energy | -129.666222 |
Nuclear repulsion energy | 33.812890 |
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 CID/3-21G
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' |
3517 |
3276 |
22.02 |
|
|
|
2 |
A' |
1734 |
1615 |
37.56 |
|
|
|
3 |
A' |
1233 |
1149 |
27.66 |
|
|
|
4 |
A' |
282 |
263 |
356.77 |
|
|
|
5 |
A" |
3665 |
3414 |
4.87 |
|
|
|
6 |
A" |
1257 |
1171 |
2.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5843.3 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5443.6 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 CID/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
-0.018 |
0.577 |
0.000 |
O2 |
-0.018 |
-0.769 |
0.000 |
H3 |
0.137 |
1.060 |
0.874 |
H4 |
0.137 |
1.060 |
-0.874 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
N1 | | 1.3459 | 1.0109 | 1.0109 |
O2 | 1.3459 | | 2.0331 | 2.0331 | H3 | 1.0109 | 2.0331 | | 1.7488 | H4 | 1.0109 | 2.0331 | 1.7488 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
H3 |
118.537 |
|
O2 |
N1 |
H4 |
118.537 |
H3 |
N1 |
H4 |
119.757 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability