Jump to
S1C2
Energy calculated at PBEPBEultrafine/aug-cc-pVDZ
| hartrees |
Energy at 0K | -499.207374 |
Energy at 298.15K | |
HF Energy | -499.207374 |
Nuclear repulsion energy | 44.989433 |
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 PBEPBEultrafine/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' |
3103 |
3084 |
6.39 |
126.86 |
0.07 |
0.13 |
2 |
A' |
1349 |
1341 |
8.19 |
0.99 |
0.75 |
0.86 |
3 |
A' |
834 |
829 |
30.80 |
9.06 |
0.11 |
0.20 |
4 |
A' |
230 |
228 |
70.10 |
0.68 |
0.75 |
0.86 |
5 |
A" |
3266 |
3247 |
0.05 |
51.25 |
0.75 |
0.86 |
6 |
A" |
959 |
953 |
0.14 |
1.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4870.6 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 4840.9 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 PBEPBEultrafine/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.000 |
1.126 |
0.000 |
Cl2 |
-0.000 |
-0.589 |
0.000 |
H3 |
0.000 |
1.629 |
0.970 |
H4 |
0.000 |
1.629 |
-0.970 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 | | 1.7148 | 1.0932 | 1.0932 |
Cl2 | 1.7148 | | 2.4211 | 2.4211 | H3 | 1.0932 | 2.4211 | | 1.9410 | H4 | 1.0932 | 2.4211 | 1.9410 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.409 |
|
Br2 |
C1 |
H4 |
117.409 |
H3 |
C1 |
H4 |
125.183 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.296 |
|
|
|
2 |
Cl |
0.013 |
|
|
|
3 |
H |
-0.154 |
|
|
|
4 |
H |
-0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.001 |
1.007 |
0.000 |
1.007 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.828 |
0.001 |
0.000 |
y |
0.001 |
-17.617 |
0.000 |
z |
0.000 |
0.000 |
-18.682 |
|
Traceless |
| x | y | z |
x |
-2.678 |
0.001 |
0.000 |
y |
0.001 |
2.138 |
0.000 |
z |
0.000 |
0.000 |
0.541 |
|
Polar |
3z2-r2 | 1.081 |
x2-y2 | -3.211 |
xy | 0.001 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.580 |
0.000 |
0.000 |
y |
0.000 |
5.591 |
0.000 |
z |
0.000 |
0.000 |
3.721 |
<r2> (average value of r
2) Å
2
<r2> |
32.587 |
(<r2>)1/2 |
5.709 |
Jump to
S1C1
Energy calculated at PBEPBEultrafine/aug-cc-pVDZ
| hartrees |
Energy at 0K | -499.207373 |
Energy at 298.15K | |
HF Energy | -499.207373 |
Nuclear repulsion energy | 44.989580 |
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 PBEPBEultrafine/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 |
3102 |
3083 |
6.40 |
127.00 |
0.07 |
0.13 |
2 |
A1 |
1350 |
1342 |
8.23 |
|
|
|
3 |
A1 |
834 |
829 |
30.74 |
|
|
|
4 |
B1 |
233 |
232 |
70.04 |
|
|
|
5 |
B2 |
3265 |
3245 |
0.05 |
|
|
|
6 |
B2 |
959 |
953 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4871.9 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 4842.2 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 PBEPBEultrafine/aug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.126 |
Cl2 |
0.000 |
0.000 |
0.589 |
H3 |
0.000 |
0.970 |
-1.630 |
H4 |
0.000 |
-0.970 |
-1.630 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 | | 1.7147 | 1.0933 | 1.0933 |
Cl2 | 1.7147 | | 2.4217 | 2.4217 | H3 | 1.0933 | 2.4217 | | 1.9401 | H4 | 1.0933 | 2.4217 | 1.9401 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.465 |
|
Br2 |
C1 |
H4 |
117.465 |
H3 |
C1 |
H4 |
125.070 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.296 |
|
|
|
2 |
Cl |
0.013 |
|
|
|
3 |
H |
-0.154 |
|
|
|
4 |
H |
-0.154 |
|
|
|
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 |
-1.006 |
1.006 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.828 |
0.000 |
0.000 |
y |
0.000 |
-18.685 |
0.000 |
z |
0.000 |
0.000 |
-17.614 |
|
Traceless |
| x | y | z |
x |
-2.678 |
0.000 |
0.000 |
y |
0.000 |
0.535 |
0.000 |
z |
0.000 |
0.000 |
2.143 |
|
Polar |
3z2-r2 | 4.286 |
x2-y2 | -2.142 |
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 |
3.580 |
0.000 |
0.000 |
y |
0.000 |
3.721 |
0.000 |
z |
0.000 |
0.000 |
5.592 |
<r2> (average value of r
2) Å
2
<r2> |
32.589 |
(<r2>)1/2 |
5.709 |