Jump to
S1C2
Energy calculated at LSDA/6-31G
| hartrees |
Energy at 0K | -167.633114 |
Energy at 298.15K | -167.633715 |
HF Energy | -167.633114 |
Nuclear repulsion energy | 59.442243 |
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 LSDA/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 |
Σ |
3490 |
3419 |
233.30 |
|
|
|
2 |
Σ |
2296 |
2249 |
191.14 |
|
|
|
3 |
Σ |
1254 |
1228 |
63.72 |
|
|
|
4 |
Π |
522 |
511 |
0.46 |
|
|
|
4 |
Π |
522 |
511 |
0.46 |
|
|
|
5 |
Π |
308 |
302 |
113.86 |
|
|
|
5 |
Π |
308 |
302 |
113.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4350.0 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 4261.7 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 LSDA/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.204 |
N2 |
0.000 |
0.000 |
-0.022 |
C3 |
0.000 |
0.000 |
-1.200 |
H4 |
0.000 |
0.000 |
-2.270 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2259 | 2.4039 | 3.4736 |
N2 | 1.2259 | | 1.1779 | 2.2476 | C3 | 2.4039 | 1.1779 | | 1.0697 | H4 | 3.4736 | 2.2476 | 1.0697 | |
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
Charges from optimized geometry at LSDA/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.319 |
|
|
|
2 |
N |
0.071 |
|
|
|
3 |
C |
-0.041 |
|
|
|
4 |
H |
0.288 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.121 |
3.121 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.642 |
0.000 |
0.000 |
y |
0.000 |
-16.642 |
0.000 |
z |
0.000 |
0.000 |
-14.246 |
|
Traceless |
| x | y | z |
x |
-1.198 |
0.000 |
0.000 |
y |
0.000 |
-1.198 |
0.000 |
z |
0.000 |
0.000 |
2.396 |
|
Polar |
3z2-r2 | 4.791 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.116 |
0.000 |
0.000 |
y |
0.000 |
1.116 |
0.000 |
z |
0.000 |
0.000 |
5.632 |
<r2> (average value of r
2) Å
2
<r2> |
35.285 |
(<r2>)1/2 |
5.940 |
Jump to
S1C1
Energy calculated at LSDA/6-31G
| hartrees |
Energy at 0K | -167.633114 |
Energy at 298.15K | -167.633680 |
HF Energy | -167.633114 |
Nuclear repulsion energy | 59.440351 |
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 LSDA/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 |
3419 |
233.30 |
|
|
|
2 |
A' |
2296 |
2249 |
191.04 |
|
|
|
3 |
A' |
1254 |
1228 |
63.74 |
|
|
|
4 |
A' |
522 |
511 |
0.46 |
|
|
|
5 |
A' |
308 |
302 |
113.84 |
|
|
|
6 |
A" |
507 |
496 |
6.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4188.1 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 4103.1 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 LSDA/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-0.001 |
-1.204 |
0.000 |
N2 |
0.000 |
0.022 |
0.000 |
C3 |
0.001 |
1.200 |
0.000 |
H4 |
0.004 |
2.270 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2260 | 2.4039 | 3.4736 |
N2 | 1.2260 | | 1.1779 | 2.2476 | C3 | 2.4039 | 1.1779 | | 1.0697 | H4 | 3.4736 | 2.2476 | 1.0697 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
179.996 |
|
N2 |
C3 |
H4 |
179.934 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.319 |
|
|
|
2 |
N |
0.071 |
|
|
|
3 |
C |
-0.041 |
|
|
|
4 |
H |
0.288 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.006 |
3.121 |
0.000 |
3.121 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.642 |
0.007 |
0.000 |
y |
0.007 |
-14.246 |
0.000 |
z |
0.000 |
0.000 |
-16.642 |
|
Traceless |
| x | y | z |
x |
-1.198 |
0.007 |
0.000 |
y |
0.007 |
2.396 |
0.000 |
z |
0.000 |
0.000 |
-1.198 |
|
Polar |
3z2-r2 | -2.396 |
x2-y2 | -2.396 |
xy | 0.007 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.116 |
0.005 |
0.000 |
y |
0.005 |
5.632 |
0.000 |
z |
0.000 |
0.000 |
1.116 |
<r2> (average value of r
2) Å
2
<r2> |
35.286 |
(<r2>)1/2 |
5.940 |