Jump to
S1C2
Energy calculated at HF/CEP-121G*
| hartrees |
Energy at 0K | -35.391139 |
Energy at 298.15K | |
HF Energy | -35.391139 |
Nuclear repulsion energy | 30.992197 |
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 |
A1 |
3421 |
3091 |
0.38 |
|
|
|
2 |
A1 |
787 |
711 |
15.61 |
|
|
|
3 |
A1 |
320 |
289 |
0.96 |
|
|
|
4 |
B1 |
564i |
510i |
46.11 |
|
|
|
5 |
B2 |
1338 |
1209 |
86.25 |
|
|
|
6 |
B2 |
991 |
895 |
134.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3146.1 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 2842.2 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 HF/CEP-121G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.683 |
H2 |
0.000 |
0.000 |
1.754 |
Cl3 |
0.000 |
1.489 |
-0.172 |
Cl4 |
0.000 |
-1.489 |
-0.172 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 | | 1.0708 | 1.7167 | 1.7167 |
H2 | 1.0708 | | 2.4340 | 2.4340 | Cl3 | 1.7167 | 2.4340 | | 2.9773 | Cl4 | 1.7167 | 2.4340 | 2.9773 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
119.867 |
|
Cl3 |
C1 |
Cl4 |
120.265 |
Cl4 |
C1 |
H2 |
119.867 |
|
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 |
-0.116 |
|
|
|
2 |
H |
0.248 |
|
|
|
3 |
Cl |
-0.066 |
|
|
|
4 |
Cl |
-0.066 |
|
|
|
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 |
1.280 |
1.280 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.783 |
0.000 |
0.000 |
y |
0.000 |
-30.637 |
0.000 |
z |
0.000 |
0.000 |
-27.519 |
|
Traceless |
| x | y | z |
x |
-1.705 |
0.000 |
0.000 |
y |
0.000 |
-1.487 |
0.000 |
z |
0.000 |
0.000 |
3.191 |
|
Polar |
3z2-r2 | 6.382 |
x2-y2 | -0.145 |
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 |
2.669 |
0.000 |
0.000 |
y |
0.000 |
6.262 |
0.000 |
z |
0.000 |
0.000 |
3.865 |
<r2> (average value of r
2) Å
2
<r2> |
54.896 |
(<r2>)1/2 |
7.409 |
Jump to
S1C1
Energy calculated at HF/CEP-121G*
| hartrees |
Energy at 0K | -35.393829 |
Energy at 298.15K | -35.394790 |
HF Energy | -35.393829 |
Nuclear repulsion energy | 30.958603 |
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' |
3389 |
3062 |
5.62 |
|
|
|
2 |
A' |
808 |
730 |
24.18 |
|
|
|
3 |
A' |
679 |
613 |
8.29 |
|
|
|
4 |
A' |
315 |
285 |
0.78 |
|
|
|
5 |
A" |
1354 |
1223 |
72.70 |
|
|
|
6 |
A" |
952 |
860 |
180.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3749.1 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 3387.0 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/CEP-121G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.014 |
0.718 |
0.000 |
H2 |
-0.576 |
1.615 |
0.000 |
Cl3 |
0.014 |
-0.174 |
1.481 |
Cl4 |
0.014 |
-0.174 |
-1.481 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 | | 1.0742 | 1.7288 | 1.7288 |
H2 | 1.0742 | | 2.3966 | 2.3966 | Cl3 | 1.7288 | 2.3966 | | 2.9614 | Cl4 | 1.7288 | 2.3966 | 2.9614 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
115.536 |
|
Cl3 |
C1 |
Cl4 |
117.848 |
Cl4 |
C1 |
H2 |
115.536 |
|
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 |
-0.057 |
|
|
|
2 |
H |
0.224 |
|
|
|
3 |
Cl |
-0.084 |
|
|
|
4 |
Cl |
-0.084 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.552 |
1.204 |
0.000 |
1.324 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.366 |
-0.991 |
0.000 |
y |
-0.991 |
-28.109 |
0.000 |
z |
0.000 |
0.000 |
-30.955 |
|
Traceless |
| x | y | z |
x |
-0.834 |
-0.991 |
0.000 |
y |
-0.991 |
2.552 |
0.000 |
z |
0.000 |
0.000 |
-1.717 |
|
Polar |
3z2-r2 | -3.434 |
x2-y2 | -2.257 |
xy | -0.991 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.788 |
-0.179 |
0.000 |
y |
-0.179 |
3.873 |
0.000 |
z |
0.000 |
0.000 |
6.330 |
<r2> (average value of r
2) Å
2
<r2> |
54.747 |
(<r2>)1/2 |
7.399 |