Jump to
S1C2
Energy calculated at CCD/6-311G*
| hartrees |
Energy at 0K | -168.172204 |
Energy at 298.15K | -168.172661 |
HF Energy | -167.668455 |
Nuclear repulsion energy | 60.556673 |
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 CCD/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3511 |
3354 |
250.31 |
|
|
|
2 |
Σ |
2345 |
2240 |
432.31 |
|
|
|
3 |
Σ |
1321 |
1261 |
160.82 |
|
|
|
4 |
Π |
579 |
553 |
0.15 |
|
|
|
4 |
Π |
579 |
553 |
0.15 |
|
|
|
5 |
Π |
221 |
211 |
92.01 |
|
|
|
5 |
Π |
221 |
211 |
92.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4388.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4191.1 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 CCD/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.180 |
N2 |
0.000 |
0.000 |
-0.018 |
C3 |
0.000 |
0.000 |
-1.178 |
H4 |
0.000 |
0.000 |
-2.243 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.1977 | 2.3579 | 3.4224 |
N2 | 1.1977 | | 1.1602 | 2.2247 | C3 | 2.3579 | 1.1602 | | 1.0645 | H4 | 3.4224 | 2.2247 | 1.0645 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
180.000 |
|
N2 |
C3 |
H4 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/6-311G*
| hartrees |
Energy at 0K | -168.172204 |
Energy at 298.15K | -168.172750 |
HF Energy | -167.668474 |
Nuclear repulsion energy | 60.561911 |
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 CCD/6-311G*
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' |
3512 |
3354 |
250.41 |
|
|
|
2 |
A' |
2346 |
2241 |
432.48 |
|
|
|
3 |
A' |
1321 |
1262 |
160.80 |
|
|
|
4 |
A' |
579 |
553 |
0.15 |
|
|
|
5 |
A' |
220 |
211 |
92.01 |
|
|
|
6 |
A" |
579 |
553 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4278.3 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4086.2 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 CCD/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-0.005 |
-1.180 |
0.000 |
N2 |
0.000 |
0.018 |
0.000 |
C3 |
0.006 |
1.178 |
0.000 |
H4 |
0.009 |
2.243 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.1976 | 2.3577 | 3.4222 |
N2 | 1.1976 | | 1.1601 | 2.2246 | C3 | 2.3577 | 1.1601 | | 1.0645 | H4 | 3.4222 | 2.2246 | 1.0645 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
179.977 |
|
N2 |
C3 |
H4 |
179.896 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability