Jump to
S2C1
Energy calculated at B1B95/6-31G**
| hartrees |
Energy at 0K | -147.437497 |
Energy at 298.15K | -147.437227 |
HF Energy | -147.437497 |
Nuclear repulsion energy | 46.684866 |
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 B1B95/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
1299 |
1240 |
0.00 |
|
|
|
2 |
Σu |
1570 |
1499 |
189.33 |
|
|
|
3 |
Πu |
430 |
411 |
19.02 |
|
|
|
3 |
Πu |
430 |
411 |
19.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1864.5 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1780.2 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 B1B95/6-31G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.000 |
N2 |
0.000 |
0.000 |
1.230 |
N3 |
0.000 |
0.000 |
-1.230 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
C1 | | 1.2299 | 1.2299 |
N2 | 1.2299 | | 2.4597 | N3 | 1.2299 | 2.4597 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
N3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.596 |
|
|
|
2 |
N |
-0.298 |
|
|
|
3 |
N |
-0.298 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.320 |
0.000 |
0.000 |
y |
0.000 |
-15.320 |
0.000 |
z |
0.000 |
0.000 |
-20.146 |
|
Traceless |
| x | y | z |
x |
2.413 |
0.000 |
0.000 |
y |
0.000 |
2.413 |
0.000 |
z |
0.000 |
0.000 |
-4.826 |
|
Polar |
3z2-r2 | -9.651 |
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 |
1.590 |
0.000 |
0.000 |
y |
0.000 |
1.590 |
0.000 |
z |
0.000 |
0.000 |
4.994 |
<r2> (average value of r
2) Å
2
<r2> |
31.749 |
(<r2>)1/2 |
5.635 |
Jump to
S1C1
Energy calculated at B1B95/6-31G**
| hartrees |
Energy at 0K | -147.382513 |
Energy at 298.15K | -147.382234 |
HF Energy | -147.382513 |
Nuclear repulsion energy | 46.813054 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at B1B95/6-31G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.000 |
N2 |
0.000 |
0.000 |
1.226 |
N3 |
0.000 |
0.000 |
-1.226 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
C1 | | 1.2265 | 1.2265 |
N2 | 1.2265 | | 2.4530 | N3 | 1.2265 | 2.4530 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
N3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.621 |
|
|
|
2 |
N |
-0.311 |
|
|
|
3 |
N |
-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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.656 |
0.000 |
0.000 |
y |
0.000 |
-14.105 |
0.000 |
z |
0.000 |
0.000 |
-20.169 |
|
Traceless |
| x | y | z |
x |
0.481 |
0.000 |
0.000 |
y |
0.000 |
4.307 |
0.000 |
z |
0.000 |
0.000 |
-4.788 |
|
Polar |
3z2-r2 | -9.576 |
x2-y2 | -2.551 |
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 |
1.385 |
0.000 |
0.000 |
y |
0.000 |
1.650 |
0.000 |
z |
0.000 |
0.000 |
5.112 |
<r2> (average value of r
2) Å
2
<r2> |
31.663 |
(<r2>)1/2 |
5.627 |