Jump to
S1C2
Energy calculated at M06-2X/6-31G*
| hartrees |
Energy at 0K | -168.498117 |
Energy at 298.15K | |
HF Energy | -168.498117 |
Nuclear repulsion energy | 60.495445 |
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 M06-2X/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 |
3561 |
3373 |
270.24 |
25.30 |
0.24 |
0.39 |
2 |
Σ |
2413 |
2285 |
339.08 |
31.28 |
0.20 |
0.33 |
3 |
Σ |
1340 |
1269 |
149.75 |
15.56 |
0.28 |
0.44 |
4 |
Π |
594 |
563 |
0.11 |
1.14 |
0.75 |
0.86 |
4 |
Π |
594 |
563 |
0.11 |
1.14 |
0.75 |
0.86 |
5 |
Π |
406 |
384 |
88.11 |
1.54 |
0.75 |
0.86 |
5 |
Π |
406 |
384 |
88.11 |
1.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4657.0 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 4410.2 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 M06-2X/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.182 |
N2 |
0.000 |
0.000 |
-0.021 |
C3 |
0.000 |
0.000 |
-1.178 |
H4 |
0.000 |
0.000 |
-2.242 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2028 | 2.3599 | 3.4242 |
N2 | 1.2028 | | 1.1571 | 2.2214 | C3 | 2.3599 | 1.1571 | | 1.0643 | H4 | 3.4242 | 2.2214 | 1.0643 | |
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 M06-2X/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.491 |
|
|
|
2 |
N |
0.222 |
|
|
|
3 |
C |
-0.025 |
|
|
|
4 |
H |
0.294 |
|
|
|
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 |
-3.410 |
3.410 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.501 |
0.000 |
0.000 |
y |
0.000 |
-16.501 |
0.000 |
z |
0.000 |
0.000 |
-13.501 |
|
Traceless |
| x | y | z |
x |
-1.500 |
0.000 |
0.000 |
y |
0.000 |
-1.500 |
0.000 |
z |
0.000 |
0.000 |
3.000 |
|
Polar |
3z2-r2 | 6.000 |
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 |
1.325 |
0.000 |
0.000 |
y |
0.000 |
1.325 |
0.000 |
z |
0.000 |
0.000 |
5.430 |
<r2> (average value of r
2) Å
2
<r2> |
34.214 |
(<r2>)1/2 |
5.849 |
Jump to
S1C1
Energy calculated at M06-2X/6-31G*
| hartrees |
Energy at 0K | -168.498120 |
Energy at 298.15K | -168.498909 |
HF Energy | -168.498120 |
Nuclear repulsion energy | 60.495000 |
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 M06-2X/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' |
3554 |
3366 |
273.43 |
|
|
|
2 |
A' |
2414 |
2286 |
340.47 |
|
|
|
3 |
A' |
1343 |
1271 |
147.02 |
|
|
|
4 |
A' |
600 |
568 |
0.05 |
|
|
|
5 |
A' |
412 |
390 |
87.95 |
|
|
|
6 |
A" |
599 |
568 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4460.6 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 4224.2 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 M06-2X/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-0.007 |
-1.182 |
0.000 |
N2 |
0.000 |
0.021 |
0.000 |
C3 |
0.008 |
1.178 |
0.000 |
H4 |
0.010 |
2.242 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2029 | 2.3599 | 3.4241 |
N2 | 1.2029 | | 1.1570 | 2.2211 | C3 | 2.3599 | 1.1570 | | 1.0641 | H4 | 3.4241 | 2.2211 | 1.0641 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
179.953 |
|
N2 |
C3 |
H4 |
179.741 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.491 |
|
|
|
2 |
N |
0.222 |
|
|
|
3 |
C |
-0.025 |
|
|
|
4 |
H |
0.294 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.015 |
3.410 |
0.000 |
3.410 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.501 |
0.005 |
0.000 |
y |
0.005 |
-13.502 |
0.000 |
z |
0.000 |
0.000 |
-16.501 |
|
Traceless |
| x | y | z |
x |
-1.499 |
0.005 |
0.000 |
y |
0.005 |
2.998 |
0.000 |
z |
0.000 |
0.000 |
-1.499 |
|
Polar |
3z2-r2 | -2.998 |
x2-y2 | -2.998 |
xy | 0.005 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.323 |
0.026 |
0.000 |
y |
0.026 |
5.415 |
0.000 |
z |
0.000 |
0.000 |
1.323 |
<r2> (average value of r
2) Å
2
<r2> |
34.214 |
(<r2>)1/2 |
5.849 |