Jump to
S1C2
Energy calculated at B1B95/cc-pVDZ
| hartrees |
Energy at 0K | -499.475714 |
Energy at 298.15K | |
HF Energy | -499.475714 |
Nuclear repulsion energy | 45.350275 |
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 B1B95/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' |
3179 |
3056 |
5.22 |
|
|
|
2 |
A' |
1379 |
1325 |
9.69 |
|
|
|
3 |
A' |
869 |
836 |
38.98 |
|
|
|
4 |
A' |
172 |
165 |
72.13 |
|
|
|
5 |
A" |
3342 |
3212 |
0.04 |
|
|
|
6 |
A" |
981 |
943 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4961.0 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 4768.5 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 B1B95/cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.007 |
1.116 |
0.000 |
Cl2 |
-0.007 |
-0.584 |
0.000 |
H3 |
0.076 |
1.617 |
0.961 |
H4 |
0.076 |
1.617 |
-0.961 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 | | 1.7001 | 1.0873 | 1.0873 |
Cl2 | 1.7001 | | 2.4034 | 2.4034 | H3 | 1.0873 | 2.4034 | | 1.9229 | H4 | 1.0873 | 2.4034 | 1.9229 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.442 |
|
Br2 |
C1 |
H4 |
117.442 |
H3 |
C1 |
H4 |
124.317 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.132 |
|
|
|
2 |
Cl |
-0.046 |
|
|
|
3 |
H |
0.089 |
|
|
|
4 |
H |
0.089 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.146 |
1.011 |
0.000 |
1.021 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.105 |
0.247 |
0.000 |
y |
0.247 |
-17.115 |
0.000 |
z |
0.000 |
0.000 |
-18.192 |
|
Traceless |
| x | y | z |
x |
-2.451 |
0.247 |
0.000 |
y |
0.247 |
2.034 |
0.000 |
z |
0.000 |
0.000 |
0.417 |
|
Polar |
3z2-r2 | 0.835 |
x2-y2 | -2.990 |
xy | 0.247 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.645 |
0.036 |
0.000 |
y |
0.036 |
4.387 |
0.000 |
z |
0.000 |
0.000 |
2.351 |
<r2> (average value of r
2) Å
2
<r2> |
31.900 |
(<r2>)1/2 |
5.648 |
Jump to
S1C1
Energy calculated at B1B95/cc-pVDZ
| hartrees |
Energy at 0K | -499.476006 |
Energy at 298.15K | |
HF Energy | -499.476006 |
Nuclear repulsion energy | 45.399885 |
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 B1B95/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 |
3193 |
3069 |
4.66 |
|
|
|
2 |
A1 |
1385 |
1331 |
9.84 |
|
|
|
3 |
A1 |
875 |
841 |
39.01 |
|
|
|
4 |
B1 |
126i |
121i |
75.49 |
|
|
|
5 |
B2 |
3358 |
3227 |
0.16 |
|
|
|
6 |
B2 |
983 |
945 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4833.3 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 4645.8 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 B1B95/cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.114 |
Cl2 |
0.000 |
0.000 |
0.584 |
H3 |
0.000 |
0.962 |
-1.618 |
H4 |
0.000 |
-0.962 |
-1.618 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 | | 1.6979 | 1.0861 | 1.0861 |
Cl2 | 1.6979 | | 2.4025 | 2.4025 | H3 | 1.0861 | 2.4025 | | 1.9247 | H4 | 1.0861 | 2.4025 | 1.9247 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.616 |
|
Br2 |
C1 |
H4 |
117.616 |
H3 |
C1 |
H4 |
124.768 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.133 |
|
|
|
2 |
Cl |
-0.047 |
|
|
|
3 |
H |
0.090 |
|
|
|
4 |
H |
0.090 |
|
|
|
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 |
-1.031 |
1.031 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.122 |
0.000 |
0.000 |
y |
0.000 |
-18.172 |
0.000 |
z |
0.000 |
0.000 |
-17.089 |
|
Traceless |
| x | y | z |
x |
-2.492 |
0.000 |
0.000 |
y |
0.000 |
0.433 |
0.000 |
z |
0.000 |
0.000 |
2.059 |
|
Polar |
3z2-r2 | 4.117 |
x2-y2 | -1.950 |
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 |
1.636 |
0.000 |
0.000 |
y |
0.000 |
2.341 |
0.000 |
z |
0.000 |
0.000 |
4.361 |
<r2> (average value of r
2) Å
2
<r2> |
31.857 |
(<r2>)1/2 |
5.644 |