Jump to
S1C2
Energy calculated at PBE1PBE/STO-3G
| hartrees |
Energy at 0K | -948.224665 |
Energy at 298.15K | |
HF Energy | -948.224665 |
Nuclear repulsion energy | 121.317034 |
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 PBE1PBE/STO-3G
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 |
3515 |
3101 |
11.77 |
|
|
|
2 |
A1 |
789 |
696 |
23.98 |
|
|
|
3 |
A1 |
297 |
262 |
3.13 |
|
|
|
4 |
B1 |
537i |
473i |
39.13 |
|
|
|
5 |
B2 |
1289 |
1137 |
93.79 |
|
|
|
6 |
B2 |
1032 |
910 |
83.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3192.5 cm
-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 2816.1 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 PBE1PBE/STO-3G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.696 |
H2 |
0.000 |
0.000 |
1.793 |
Cl3 |
0.000 |
1.531 |
-0.176 |
Cl4 |
0.000 |
-1.531 |
-0.176 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 | | 1.0969 | 1.7619 | 1.7619 |
H2 | 1.0969 | | 2.4939 | 2.4939 | Cl3 | 1.7619 | 2.4939 | | 3.0625 | Cl4 | 1.7619 | 2.4939 | 3.0625 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
119.649 |
|
Cl3 |
C1 |
Cl4 |
120.703 |
Cl4 |
C1 |
H2 |
119.649 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.026 |
|
|
|
2 |
H |
0.139 |
|
|
|
3 |
Cl |
-0.056 |
|
|
|
4 |
Cl |
-0.056 |
|
|
|
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 |
1.427 |
1.427 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.128 |
0.000 |
0.000 |
y |
0.000 |
-31.384 |
0.000 |
z |
0.000 |
0.000 |
-26.917 |
|
Traceless |
| x | y | z |
x |
0.022 |
0.000 |
0.000 |
y |
0.000 |
-3.362 |
0.000 |
z |
0.000 |
0.000 |
3.340 |
|
Polar |
3z2-r2 | 6.679 |
x2-y2 | 2.256 |
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 |
0.450 |
0.000 |
0.000 |
y |
0.000 |
3.765 |
0.000 |
z |
0.000 |
0.000 |
1.474 |
<r2> (average value of r
2) Å
2
<r2> |
105.090 |
(<r2>)1/2 |
10.251 |
Jump to
S1C1
Energy calculated at PBE1PBE/STO-3G
| hartrees |
Energy at 0K | -948.228034 |
Energy at 298.15K | -948.228833 |
HF Energy | -948.228034 |
Nuclear repulsion energy | 121.218311 |
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 PBE1PBE/STO-3G
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' |
3442 |
3037 |
5.65 |
|
|
|
2 |
A' |
813 |
717 |
31.67 |
|
|
|
3 |
A' |
658 |
581 |
3.27 |
|
|
|
4 |
A' |
292 |
258 |
2.40 |
|
|
|
5 |
A" |
1298 |
1145 |
58.13 |
|
|
|
6 |
A" |
992 |
875 |
121.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3747.3 cm
-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 3305.5 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 PBE1PBE/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.017 |
0.745 |
0.000 |
H2 |
-0.660 |
1.619 |
0.000 |
Cl3 |
0.017 |
-0.179 |
1.520 |
Cl4 |
0.017 |
-0.179 |
-1.520 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 | | 1.1057 | 1.7786 | 1.7786 |
H2 | 1.1057 | | 2.4496 | 2.4496 | Cl3 | 1.7786 | 2.4496 | | 3.0400 | Cl4 | 1.7786 | 2.4496 | 3.0400 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
114.239 |
|
Cl3 |
C1 |
Cl4 |
117.435 |
Cl4 |
C1 |
H2 |
114.239 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.001 |
|
|
|
2 |
H |
0.136 |
|
|
|
3 |
Cl |
-0.067 |
|
|
|
4 |
Cl |
-0.067 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.581 |
1.350 |
0.000 |
1.470 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.742 |
-0.801 |
0.000 |
y |
-0.801 |
-27.464 |
0.000 |
z |
0.000 |
0.000 |
-31.592 |
|
Traceless |
| x | y | z |
x |
0.786 |
-0.801 |
0.000 |
y |
-0.801 |
2.703 |
0.000 |
z |
0.000 |
0.000 |
-3.489 |
|
Polar |
3z2-r2 | -6.977 |
x2-y2 | -1.278 |
xy | -0.801 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.539 |
-0.199 |
0.000 |
y |
-0.199 |
1.500 |
0.000 |
z |
0.000 |
0.000 |
3.882 |
<r2> (average value of r
2) Å
2
<r2> |
104.317 |
(<r2>)1/2 |
10.214 |