Jump to
S1C2
Energy calculated at PBEPBEultrafine/6-311G*
| hartrees |
Energy at 0K | -499.213496 |
Energy at 298.15K | |
HF Energy | -499.213496 |
Nuclear repulsion energy | 45.108317 |
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/6-311G*
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' |
3105 |
3073 |
9.92 |
105.54 |
0.15 |
0.26 |
2 |
A' |
1379 |
1365 |
8.49 |
2.48 |
0.67 |
0.80 |
3 |
A' |
828 |
819 |
35.37 |
7.61 |
0.33 |
0.49 |
4 |
A' |
90 |
89 |
100.04 |
0.02 |
0.75 |
0.86 |
5 |
A" |
3258 |
3224 |
1.14 |
54.73 |
0.75 |
0.86 |
6 |
A" |
986 |
976 |
1.39 |
4.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4822.4 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 4772.3 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 PBEPBEultrafine/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.000 |
1.124 |
0.000 |
Cl2 |
-0.000 |
-0.588 |
0.000 |
H3 |
0.000 |
1.627 |
0.963 |
H4 |
0.000 |
1.627 |
-0.963 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 | | 1.7115 | 1.0863 | 1.0863 |
Cl2 | 1.7115 | | 2.4150 | 2.4150 | H3 | 1.0863 | 2.4150 | | 1.9252 | H4 | 1.0863 | 2.4150 | 1.9252 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.606 |
|
Br2 |
C1 |
H4 |
117.606 |
H3 |
C1 |
H4 |
124.788 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.536 |
|
|
|
2 |
Cl |
0.007 |
|
|
|
3 |
H |
0.264 |
|
|
|
4 |
H |
0.264 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.001 |
1.097 |
0.000 |
1.097 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.858 |
0.001 |
0.000 |
y |
0.001 |
-17.561 |
0.000 |
z |
0.000 |
0.000 |
-18.652 |
|
Traceless |
| x | y | z |
x |
-2.751 |
0.001 |
0.000 |
y |
0.001 |
2.194 |
0.000 |
z |
0.000 |
0.000 |
0.557 |
|
Polar |
3z2-r2 | 1.115 |
x2-y2 | -3.297 |
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 |
1.706 |
0.000 |
0.000 |
y |
0.000 |
4.725 |
0.000 |
z |
0.000 |
0.000 |
2.327 |
<r2> (average value of r
2) Å
2
<r2> |
32.479 |
(<r2>)1/2 |
5.699 |
Jump to
S1C1
Energy calculated at PBEPBEultrafine/6-311G*
| hartrees |
Energy at 0K | -499.213496 |
Energy at 298.15K | |
HF Energy | -499.213496 |
Nuclear repulsion energy | 45.108356 |
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/6-311G*
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 |
3105 |
3072 |
9.93 |
105.63 |
0.15 |
0.26 |
2 |
A1 |
1380 |
1365 |
8.50 |
|
|
|
3 |
A1 |
828 |
819 |
35.33 |
|
|
|
4 |
B1 |
96 |
95 |
99.97 |
|
|
|
5 |
B2 |
3257 |
3223 |
1.16 |
|
|
|
6 |
B2 |
986 |
976 |
1.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4825.3 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 4775.1 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 PBEPBEultrafine/6-311G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.123 |
Cl2 |
0.000 |
0.000 |
0.588 |
H3 |
0.000 |
0.962 |
-1.627 |
H4 |
0.000 |
-0.962 |
-1.627 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 | | 1.7114 | 1.0864 | 1.0864 |
Cl2 | 1.7114 | | 2.4154 | 2.4154 | H3 | 1.0864 | 2.4154 | | 1.9247 | H4 | 1.0864 | 2.4154 | 1.9247 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.644 |
|
Br2 |
C1 |
H4 |
117.644 |
H3 |
C1 |
H4 |
124.713 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.536 |
|
|
|
2 |
Cl |
0.008 |
|
|
|
3 |
H |
0.264 |
|
|
|
4 |
H |
0.264 |
|
|
|
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 |
-1.096 |
1.096 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.857 |
0.000 |
0.000 |
y |
0.000 |
-18.654 |
0.000 |
z |
0.000 |
0.000 |
-17.558 |
|
Traceless |
| x | y | z |
x |
-2.751 |
0.000 |
0.000 |
y |
0.000 |
0.554 |
0.000 |
z |
0.000 |
0.000 |
2.197 |
|
Polar |
3z2-r2 | 4.395 |
x2-y2 | -2.203 |
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 |
1.706 |
0.000 |
0.000 |
y |
0.000 |
2.327 |
0.000 |
z |
0.000 |
0.000 |
4.726 |
<r2> (average value of r
2) Å
2
<r2> |
32.481 |
(<r2>)1/2 |
5.699 |