Jump to
S1C2
Energy calculated at B2PLYP/aug-cc-pVDZ
| hartrees |
Energy at 0K | -958.730740 |
Energy at 298.15K | |
HF Energy | -958.592431 |
Nuclear repulsion energy | 124.961260 |
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 B2PLYP/aug-cc-pVDZ
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 |
3290 |
3290 |
0.96 |
|
|
|
2 |
A1 |
754 |
754 |
6.87 |
|
|
|
3 |
A1 |
309 |
309 |
0.35 |
|
|
|
4 |
B1 |
422i |
422i |
36.11 |
|
|
|
5 |
B2 |
1226 |
1226 |
54.60 |
|
|
|
6 |
B2 |
920 |
920 |
145.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3038.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3038.3 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 B2PLYP/aug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.680 |
H2 |
0.000 |
0.000 |
1.764 |
Cl3 |
0.000 |
1.483 |
-0.172 |
Cl4 |
0.000 |
-1.483 |
-0.172 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 | | 1.0840 | 1.7106 | 1.7106 |
H2 | 1.0840 | | 2.4390 | 2.4390 | Cl3 | 1.7106 | 2.4390 | | 2.9667 | Cl4 | 1.7106 | 2.4390 | 2.9667 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
119.872 |
|
Cl3 |
C1 |
Cl4 |
120.255 |
Cl4 |
C1 |
H2 |
119.872 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.052 |
|
|
|
2 |
H |
-0.150 |
|
|
|
3 |
Cl |
0.049 |
|
|
|
4 |
Cl |
0.049 |
|
|
|
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 |
0.953 |
0.953 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.477 |
0.000 |
0.000 |
y |
0.000 |
-31.412 |
0.000 |
z |
0.000 |
0.000 |
-29.364 |
|
Traceless |
| x | y | z |
x |
-2.089 |
0.000 |
0.000 |
y |
0.000 |
-0.491 |
0.000 |
z |
0.000 |
0.000 |
2.581 |
|
Polar |
3z2-r2 | 5.161 |
x2-y2 | -1.065 |
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 |
4.545 |
0.000 |
0.000 |
y |
0.000 |
8.164 |
0.000 |
z |
0.000 |
0.000 |
5.400 |
<r2> (average value of r
2) Å
2
<r2> |
101.119 |
(<r2>)1/2 |
10.056 |
Jump to
S1C1
Energy calculated at B2PLYP/aug-cc-pVDZ
| hartrees |
Energy at 0K | -958.732051 |
Energy at 298.15K | -958.732881 |
HF Energy | -958.593656 |
Nuclear repulsion energy | 124.729781 |
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 B2PLYP/aug-cc-pVDZ
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' |
3236 |
3236 |
0.77 |
|
|
|
2 |
A' |
762 |
762 |
13.27 |
|
|
|
3 |
A' |
535 |
535 |
18.20 |
|
|
|
4 |
A' |
303 |
303 |
0.32 |
|
|
|
5 |
A" |
1227 |
1227 |
40.77 |
|
|
|
6 |
A" |
879 |
879 |
176.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3470.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3470.1 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 B2PLYP/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.013 |
0.710 |
0.000 |
H2 |
-0.537 |
1.649 |
0.000 |
Cl3 |
0.013 |
-0.174 |
1.479 |
Cl4 |
0.013 |
-0.174 |
-1.479 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 | | 1.0883 | 1.7230 | 1.7230 |
H2 | 1.0883 | | 2.4109 | 2.4109 | Cl3 | 1.7230 | 2.4109 | | 2.9583 | Cl4 | 1.7230 | 2.4109 | 2.9583 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
116.259 |
|
Cl3 |
C1 |
Cl4 |
118.287 |
Cl4 |
C1 |
H2 |
116.259 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.021 |
|
|
|
2 |
H |
-0.084 |
|
|
|
3 |
Cl |
0.052 |
|
|
|
4 |
Cl |
0.052 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.484 |
0.855 |
0.000 |
0.982 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.132 |
-0.977 |
0.000 |
y |
-0.977 |
-29.868 |
0.000 |
z |
0.000 |
0.000 |
-31.556 |
|
Traceless |
| x | y | z |
x |
-1.420 |
-0.977 |
0.000 |
y |
-0.977 |
1.976 |
0.000 |
z |
0.000 |
0.000 |
-0.556 |
|
Polar |
3z2-r2 | -1.113 |
x2-y2 | -2.264 |
xy | -0.977 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.598 |
-0.071 |
0.000 |
y |
-0.071 |
5.445 |
0.000 |
z |
0.000 |
0.000 |
8.290 |
<r2> (average value of r
2) Å
2
<r2> |
100.929 |
(<r2>)1/2 |
10.046 |