Jump to
S1C2
Energy calculated at B3LYP/SDD
| hartrees |
Energy at 0K | -52.609876 |
Energy at 298.15K | -52.613646 |
HF Energy | -52.609876 |
Nuclear repulsion energy | 20.566784 |
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 B3LYP/SDD
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' |
3191 |
3068 |
8.61 |
|
|
|
2 |
A' |
1374 |
1321 |
21.03 |
|
|
|
3 |
A' |
650 |
625 |
24.63 |
|
|
|
4 |
A' |
269 |
259 |
163.24 |
|
|
|
5 |
A" |
3377 |
3246 |
1.71 |
|
|
|
6 |
A" |
931 |
895 |
5.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4895.7 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 4706.2 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 B3LYP/SDD
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
1.540 |
0.000 |
Br2 |
0.000 |
-0.380 |
0.000 |
H3 |
-0.000 |
2.032 |
0.964 |
H4 |
-0.000 |
2.032 |
-0.964 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.9202 | 1.0825 | 1.0825 |
Br2 | 1.9202 | | 2.5977 | 2.5977 | H3 | 1.0825 | 2.5977 | | 1.9286 | H4 | 1.0825 | 2.5977 | 1.9286 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.026 |
|
Br2 |
C1 |
H4 |
117.026 |
H3 |
C1 |
H4 |
125.947 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.578 |
|
|
|
2 |
Br |
0.055 |
|
|
|
3 |
H |
0.261 |
|
|
|
4 |
H |
0.261 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.001 |
1.232 |
0.000 |
1.232 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.491 |
-0.002 |
0.000 |
y |
-0.002 |
-18.104 |
0.000 |
z |
0.000 |
0.000 |
-21.040 |
|
Traceless |
| x | y | z |
x |
-3.919 |
-0.002 |
0.000 |
y |
-0.002 |
4.161 |
0.000 |
z |
0.000 |
0.000 |
-0.242 |
|
Polar |
3z2-r2 | -0.485 |
x2-y2 | -5.387 |
xy | -0.002 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.139 |
0.000 |
0.000 |
y |
0.000 |
5.785 |
0.000 |
z |
0.000 |
0.000 |
1.798 |
<r2> (average value of r
2) Å
2
<r2> |
38.400 |
(<r2>)1/2 |
6.197 |
Jump to
S1C1
Energy calculated at B3LYP/SDD
| hartrees |
Energy at 0K | -52.609874 |
Energy at 298.15K | |
HF Energy | -52.609874 |
Nuclear repulsion energy | 20.565626 |
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 B3LYP/SDD
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 |
3190 |
3066 |
8.60 |
127.81 |
0.13 |
0.23 |
2 |
A1 |
1373 |
1320 |
21.07 |
0.54 |
0.43 |
0.60 |
3 |
A1 |
650 |
624 |
24.66 |
14.13 |
0.37 |
0.54 |
4 |
B1 |
267 |
257 |
163.28 |
1.65 |
0.75 |
0.86 |
5 |
B2 |
3376 |
3245 |
1.69 |
48.54 |
0.75 |
0.86 |
6 |
B2 |
930 |
894 |
5.24 |
5.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4892.4 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 4703.1 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 B3LYP/SDD
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.540 |
Br2 |
0.000 |
0.000 |
0.380 |
H3 |
0.000 |
0.964 |
-2.032 |
H4 |
0.000 |
-0.964 |
-2.032 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.9204 | 1.0825 | 1.0825 |
Br2 | 1.9204 | | 2.5977 | 2.5977 | H3 | 1.0825 | 2.5977 | | 1.9289 | H4 | 1.0825 | 2.5977 | 1.9289 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.009 |
|
Br2 |
C1 |
H4 |
117.009 |
H3 |
C1 |
H4 |
125.982 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.578 |
|
|
|
2 |
Br |
0.055 |
|
|
|
3 |
H |
0.261 |
|
|
|
4 |
H |
0.261 |
|
|
|
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 |
-1.232 |
1.232 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.491 |
0.000 |
0.000 |
y |
0.000 |
-21.039 |
0.000 |
z |
0.000 |
0.000 |
-18.104 |
|
Traceless |
| x | y | z |
x |
-3.919 |
0.000 |
0.000 |
y |
0.000 |
-0.242 |
0.000 |
z |
0.000 |
0.000 |
4.161 |
|
Polar |
3z2-r2 | 8.322 |
x2-y2 | -2.452 |
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 |
1.139 |
0.000 |
0.000 |
y |
0.000 |
1.798 |
0.000 |
z |
0.000 |
0.000 |
5.786 |
<r2> (average value of r
2) Å
2
<r2> |
38.403 |
(<r2>)1/2 |
6.197 |