Jump to
S1C2
Energy calculated at BLYP/6-31G
| hartrees |
Energy at 0K | -168.498908 |
Energy at 298.15K | |
HF Energy | -168.498908 |
Nuclear repulsion energy | 58.618162 |
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 BLYP/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 |
3482 |
3455 |
202.19 |
37.95 |
0.22 |
0.36 |
2 |
Σ |
2197 |
2180 |
172.51 |
18.67 |
0.15 |
0.26 |
3 |
Σ |
1148 |
1139 |
64.34 |
16.18 |
0.32 |
0.48 |
4 |
Π |
490 |
486 |
3.51 |
0.50 |
0.75 |
0.86 |
4 |
Π |
490 |
486 |
3.51 |
0.50 |
0.75 |
0.86 |
5 |
Π |
160 |
159 |
104.35 |
3.25 |
0.75 |
0.86 |
5 |
Π |
160 |
159 |
104.35 |
3.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4063.2 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 4032.4 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 BLYP/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.224 |
N2 |
0.000 |
0.000 |
-0.031 |
C3 |
0.000 |
0.000 |
-1.216 |
H4 |
0.000 |
0.000 |
-2.282 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2544 | 2.4396 | 3.5062 |
N2 | 1.2544 | | 1.1852 | 2.2519 | C3 | 2.4396 | 1.1852 | | 1.0667 | H4 | 3.5062 | 2.2519 | 1.0667 | |
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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.324 |
|
|
|
2 |
N |
0.072 |
|
|
|
3 |
C |
0.004 |
|
|
|
4 |
H |
0.249 |
|
|
|
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 |
-3.191 |
3.191 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.594 |
0.000 |
0.000 |
y |
0.000 |
-16.594 |
0.000 |
z |
0.000 |
0.000 |
-14.223 |
|
Traceless |
| x | y | z |
x |
-1.186 |
0.000 |
0.000 |
y |
0.000 |
-1.186 |
0.000 |
z |
0.000 |
0.000 |
2.371 |
|
Polar |
3z2-r2 | 4.743 |
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 |
1.110 |
0.000 |
0.000 |
y |
0.000 |
1.110 |
0.000 |
z |
0.000 |
0.000 |
5.723 |
<r2> (average value of r
2) Å
2
<r2> |
35.937 |
(<r2>)1/2 |
5.995 |
Jump to
S1C1
Energy calculated at BLYP/6-31G
| hartrees |
Energy at 0K | -168.498909 |
Energy at 298.15K | -168.499222 |
HF Energy | -168.498909 |
Nuclear repulsion energy | 58.617771 |
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 BLYP/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' |
3482 |
3456 |
202.18 |
|
|
|
2 |
A' |
2197 |
2180 |
172.30 |
|
|
|
3 |
A' |
1147 |
1139 |
64.44 |
|
|
|
4 |
A' |
490 |
486 |
3.50 |
|
|
|
5 |
A' |
160 |
159 |
104.33 |
|
|
|
6 |
A" |
489 |
485 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3982.7 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 3952.4 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 BLYP/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-0.003 |
-1.224 |
0.000 |
N2 |
0.000 |
0.031 |
0.000 |
C3 |
0.004 |
1.216 |
0.000 |
H4 |
0.005 |
2.282 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2545 | 2.4396 | 3.5062 |
N2 | 1.2545 | | 1.1851 | 2.2518 | C3 | 2.4396 | 1.1851 | | 1.0667 | H4 | 3.5062 | 2.2518 | 1.0667 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
179.977 |
|
N2 |
C3 |
H4 |
179.894 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.324 |
|
|
|
2 |
N |
0.072 |
|
|
|
3 |
C |
0.004 |
|
|
|
4 |
H |
0.249 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.006 |
3.192 |
0.000 |
3.192 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.594 |
0.001 |
0.000 |
y |
0.001 |
-14.223 |
0.000 |
z |
0.000 |
0.000 |
-16.594 |
|
Traceless |
| x | y | z |
x |
-1.186 |
0.001 |
0.000 |
y |
0.001 |
2.372 |
0.000 |
z |
0.000 |
0.000 |
-1.186 |
|
Polar |
3z2-r2 | -2.372 |
x2-y2 | -2.372 |
xy | 0.001 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.110 |
0.014 |
0.000 |
y |
0.014 |
5.723 |
0.000 |
z |
0.000 |
0.000 |
1.110 |
<r2> (average value of r
2) Å
2
<r2> |
35.937 |
(<r2>)1/2 |
5.995 |