Jump to
S1C2
Energy calculated at HF/CEP-121G
| hartrees |
Energy at 0K | -27.085331 |
Energy at 298.15K | |
HF Energy | -27.085331 |
Nuclear repulsion energy | 25.988839 |
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/CEP-121G
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 |
3588 |
3274 |
66.43 |
31.84 |
0.20 |
0.33 |
2 |
Σ |
1866 |
1703 |
1.57 |
83.85 |
0.26 |
0.41 |
3 |
Σ |
1140 |
1040 |
0.73 |
4.37 |
0.10 |
0.18 |
4 |
Π |
549 |
501 |
55.10 |
0.37 |
0.75 |
0.86 |
4 |
Π |
516 |
471 |
42.46 |
3.60 |
0.75 |
0.86 |
5 |
Π |
455 |
415 |
106.11 |
17.61 |
0.75 |
0.86 |
5 |
Π |
452 |
413 |
0.01 |
1.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4283.3 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 3908.5 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/CEP-121G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.009 |
C2 |
0.000 |
0.000 |
-1.251 |
O3 |
0.000 |
0.000 |
1.233 |
H4 |
0.000 |
0.000 |
-2.306 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2419 | 1.2412 | 2.2973 |
C2 | 1.2419 | | 2.4831 | 1.0554 | O3 | 1.2412 | 2.4831 | | 3.5385 | H4 | 2.2973 | 1.0554 | 3.5385 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
180.000 |
|
C2 |
C1 |
O3 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.039 |
|
|
|
2 |
C |
-0.289 |
|
|
|
3 |
O |
-0.069 |
|
|
|
4 |
H |
0.319 |
|
|
|
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 |
-2.374 |
2.374 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.111 |
0.000 |
0.000 |
y |
0.000 |
-16.543 |
0.000 |
z |
0.000 |
0.000 |
-15.392 |
|
Traceless |
| x | y | z |
x |
-2.144 |
0.000 |
0.000 |
y |
0.000 |
0.208 |
0.000 |
z |
0.000 |
0.000 |
1.935 |
|
Polar |
3z2-r2 | 3.871 |
x2-y2 | -1.568 |
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 |
1.511 |
0.000 |
0.000 |
y |
0.000 |
1.521 |
0.000 |
z |
0.000 |
0.000 |
6.041 |
<r2> (average value of r
2) Å
2
<r2> |
31.107 |
(<r2>)1/2 |
5.577 |
Jump to
S1C1
Energy calculated at HF/CEP-121G
| hartrees |
Energy at 0K | -27.085331 |
Energy at 298.15K | |
HF Energy | -27.085331 |
Nuclear repulsion energy | 25.987338 |
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/CEP-121G
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' |
3587 |
3274 |
66.41 |
31.84 |
0.20 |
0.33 |
2 |
A' |
1866 |
1702 |
1.59 |
84.00 |
0.26 |
0.41 |
3 |
A' |
1140 |
1040 |
0.72 |
4.33 |
0.10 |
0.18 |
4 |
A' |
549 |
501 |
55.19 |
0.37 |
0.75 |
0.86 |
5 |
A' |
455 |
416 |
105.95 |
17.61 |
0.75 |
0.86 |
6 |
A" |
513 |
469 |
40.48 |
4.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4055.4 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 3700.5 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/CEP-121G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.009 |
0.000 |
C2 |
0.014 |
1.250 |
0.000 |
O3 |
-0.014 |
-1.233 |
0.000 |
H4 |
0.026 |
2.306 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2419 | 1.2413 | 2.2973 |
C2 | 1.2419 | | 2.4833 | 1.0554 | O3 | 1.2413 | 2.4833 | | 3.5386 | H4 | 2.2973 | 1.0554 | 3.5386 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
179.995 |
|
C2 |
C1 |
O3 |
179.989 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.039 |
|
|
|
2 |
C |
-0.289 |
|
|
|
3 |
O |
-0.069 |
|
|
|
4 |
H |
0.319 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.027 |
2.373 |
0.000 |
2.374 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.111 |
0.032 |
0.000 |
y |
0.032 |
-15.391 |
0.000 |
z |
0.000 |
0.000 |
-16.543 |
|
Traceless |
| x | y | z |
x |
-2.143 |
0.032 |
0.000 |
y |
0.032 |
1.936 |
0.000 |
z |
0.000 |
0.000 |
0.208 |
|
Polar |
3z2-r2 | 0.415 |
x2-y2 | -2.720 |
xy | 0.032 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.511 |
0.051 |
0.000 |
y |
0.051 |
6.040 |
0.000 |
z |
0.000 |
0.000 |
1.521 |
<r2> (average value of r
2) Å
2
<r2> |
31.109 |
(<r2>)1/2 |
5.578 |