Jump to
S1C2
Energy calculated at wB97X-D/6-31+G**
| hartrees |
Energy at 0K | -168.518480 |
Energy at 298.15K | |
HF Energy | -168.518480 |
Nuclear repulsion energy | 60.398077 |
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 wB97X-D/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 |
Σ |
3529 |
3361 |
281.91 |
27.20 |
0.21 |
0.34 |
2 |
Σ |
2368 |
2255 |
423.11 |
47.64 |
0.13 |
0.22 |
3 |
Σ |
1319 |
1256 |
152.86 |
20.50 |
0.24 |
0.39 |
4 |
Π |
573 |
545 |
0.09 |
1.24 |
0.75 |
0.86 |
4 |
Π |
573 |
545 |
0.09 |
1.24 |
0.75 |
0.86 |
5 |
Π |
356 |
339 |
107.15 |
9.26 |
0.75 |
0.86 |
5 |
Π |
356 |
339 |
107.15 |
9.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4536.5 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4320.1 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 wB97X-D/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.184 |
N2 |
0.000 |
0.000 |
-0.022 |
C3 |
0.000 |
0.000 |
-1.180 |
H4 |
0.000 |
0.000 |
-2.244 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2057 | 2.3640 | 3.4278 |
N2 | 1.2057 | | 1.1583 | 2.2221 | C3 | 2.3640 | 1.1583 | | 1.0638 | H4 | 3.4278 | 2.2221 | 1.0638 | |
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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.227 |
|
|
|
2 |
N |
0.029 |
|
|
|
3 |
C |
-0.113 |
|
|
|
4 |
H |
0.311 |
|
|
|
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 |
-3.537 |
3.537 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.856 |
0.000 |
0.000 |
y |
0.000 |
-16.856 |
0.000 |
z |
0.000 |
0.000 |
-13.974 |
|
Traceless |
| x | y | z |
x |
-1.441 |
0.000 |
0.000 |
y |
0.000 |
-1.441 |
0.000 |
z |
0.000 |
0.000 |
2.882 |
|
Polar |
3z2-r2 | 5.764 |
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 |
1.727 |
0.000 |
0.000 |
y |
0.000 |
1.727 |
0.000 |
z |
0.000 |
0.000 |
6.286 |
<r2> (average value of r
2) Å
2
<r2> |
34.535 |
(<r2>)1/2 |
5.877 |
Jump to
S1C1
Energy calculated at wB97X-D/6-31+G**
| hartrees |
Energy at 0K | -168.518043 |
Energy at 298.15K | |
HF Energy | -168.518043 |
Nuclear repulsion energy | 60.524900 |
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 wB97X-D/6-31+G**
Geometric Data calculated at wB97X-D/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-1.057 |
0.547 |
0.000 |
N2 |
0.000 |
-0.044 |
0.000 |
C3 |
1.092 |
-0.482 |
0.000 |
H4 |
1.905 |
-1.177 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2115 | 2.3831 | 3.4276 |
N2 | 1.2115 | | 1.1766 | 2.2163 | C3 | 2.3831 | 1.1766 | | 1.0696 | H4 | 3.4276 | 2.2163 | 1.0696 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
172.601 |
|
N2 |
C3 |
H4 |
161.295 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.217 |
|
|
|
2 |
N |
0.082 |
|
|
|
3 |
C |
-0.153 |
|
|
|
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 |
|
-1.042 |
-3.302 |
0.000 |
3.462 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.910 |
0.440 |
0.000 |
y |
0.440 |
-14.058 |
0.000 |
z |
0.000 |
0.000 |
-16.842 |
|
Traceless |
| x | y | z |
x |
-1.460 |
0.440 |
0.000 |
y |
0.440 |
2.818 |
0.000 |
z |
0.000 |
0.000 |
-1.358 |
|
Polar |
3z2-r2 | -2.715 |
x2-y2 | -2.852 |
xy | 0.440 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.727 |
0.000 |
0.000 |
y |
0.000 |
1.727 |
0.000 |
z |
0.000 |
0.000 |
6.286 |
<r2> (average value of r
2) Å
2
<r2> |
34.404 |
(<r2>)1/2 |
5.865 |