Jump to
S1C2
Energy calculated at HF/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -113.388310 |
Energy at 298.15K | |
HF Energy | -113.388310 |
Nuclear repulsion energy | 37.465510 |
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 HF/6-311+G(3df,2p)
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 |
1345 |
1222 |
0.00 |
89.36 |
0.14 |
0.24 |
2 |
Σu |
2272 |
2065 |
1538.68 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
76 |
69 |
6.15 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
76 |
69 |
6.15 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1884.3 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 1712.0 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 HF/6-311+G(3df,2p)
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.000 |
C2 |
0.000 |
0.000 |
1.271 |
C3 |
0.000 |
0.000 |
-1.271 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C1 | | 1.2712 | 1.2712 |
C2 | 1.2712 | | 2.5424 | C3 | 1.2712 | 2.5424 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
C3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.724 |
|
|
|
2 |
C |
-0.362 |
|
|
|
3 |
C |
-0.362 |
|
|
|
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 |
-16.910 |
0.000 |
0.000 |
y |
0.000 |
-16.910 |
0.000 |
z |
0.000 |
0.000 |
-22.065 |
|
Traceless |
| x | y | z |
x |
2.578 |
0.000 |
0.000 |
y |
0.000 |
2.578 |
0.000 |
z |
0.000 |
0.000 |
-5.155 |
|
Polar |
3z2-r2 | -10.310 |
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 |
3.638 |
0.000 |
0.000 |
y |
0.000 |
3.638 |
0.000 |
z |
0.000 |
0.000 |
7.418 |
<r2> (average value of r
2) Å
2
<r2> |
31.026 |
(<r2>)1/2 |
5.570 |
Jump to
S1C1
Energy calculated at HF/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -113.388310 |
Energy at 298.15K | |
HF Energy | -113.388310 |
Nuclear repulsion energy | 37.465611 |
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 HF/6-311+G(3df,2p)
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 |
1345 |
1222 |
0.00 |
89.36 |
0.14 |
0.24 |
2 |
Σu |
2272 |
2065 |
1538.68 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
76 |
69 |
6.15 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
76 |
69 |
6.15 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1884.2 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 1712.0 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 HF/6-311+G(3df,2p)
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.000 |
C2 |
0.000 |
0.000 |
1.271 |
C3 |
0.000 |
0.000 |
-1.271 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C1 | | 1.2712 | 1.2712 |
C2 | 1.2712 | | 2.5424 | C3 | 1.2712 | 2.5424 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
C3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.724 |
|
|
|
2 |
C |
-0.362 |
|
|
|
3 |
C |
-0.362 |
|
|
|
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 |
-16.910 |
0.000 |
0.000 |
y |
0.000 |
-16.910 |
0.000 |
z |
0.000 |
0.000 |
-22.065 |
|
Traceless |
| x | y | z |
x |
2.578 |
0.000 |
0.000 |
y |
0.000 |
2.578 |
0.000 |
z |
0.000 |
0.000 |
-5.155 |
|
Polar |
3z2-r2 | -10.310 |
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 |
3.638 |
0.000 |
0.000 |
y |
0.000 |
3.638 |
0.000 |
z |
0.000 |
0.000 |
7.418 |
<r2> (average value of r
2) Å
2
<r2> |
31.026 |
(<r2>)1/2 |
5.570 |