Jump to
S1C2
Energy calculated at B3LYP/6-31G
| hartrees |
Energy at 0K | -2610.800678 |
Energy at 298.15K | -2610.804372 |
HF Energy | -2610.800678 |
Nuclear repulsion energy | 78.759605 |
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/6-31G
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' |
3217 |
3095 |
3.18 |
|
|
|
2 |
A' |
1402 |
1348 |
25.42 |
|
|
|
3 |
A' |
641 |
617 |
24.17 |
|
|
|
4 |
A' |
214 |
206 |
130.57 |
|
|
|
5 |
A" |
3389 |
3261 |
0.37 |
|
|
|
6 |
A" |
931 |
896 |
2.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4897.1 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 4711.0 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/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.000 |
1.529 |
0.000 |
Br2 |
-0.000 |
-0.378 |
0.000 |
H3 |
0.001 |
2.023 |
0.959 |
H4 |
0.001 |
2.023 |
-0.959 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.9071 | 1.0786 | 1.0786 |
Br2 | 1.9071 | | 2.5854 | 2.5854 | H3 | 1.0786 | 2.5854 | | 1.9177 | H4 | 1.0786 | 2.5854 | 1.9177 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.254 |
|
Br2 |
C1 |
H4 |
117.254 |
H3 |
C1 |
H4 |
125.491 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.485 |
|
|
|
2 |
Br |
0.091 |
|
|
|
3 |
H |
0.197 |
|
|
|
4 |
H |
0.197 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.002 |
1.158 |
0.000 |
1.158 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.188 |
0.003 |
0.000 |
y |
0.003 |
-21.817 |
0.000 |
z |
0.000 |
0.000 |
-24.154 |
|
Traceless |
| x | y | z |
x |
-3.202 |
0.003 |
0.000 |
y |
0.003 |
3.354 |
0.000 |
z |
0.000 |
0.000 |
-0.152 |
|
Polar |
3z2-r2 | -0.303 |
x2-y2 | -4.371 |
xy | 0.003 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.177 |
0.000 |
0.000 |
y |
0.000 |
5.325 |
0.000 |
z |
0.000 |
0.000 |
2.078 |
<r2> (average value of r
2) Å
2
<r2> |
44.078 |
(<r2>)1/2 |
6.639 |
Jump to
S1C1
Energy calculated at B3LYP/6-31G
| hartrees |
Energy at 0K | -2610.800690 |
Energy at 298.15K | |
HF Energy | -2610.800690 |
Nuclear repulsion energy | 78.730453 |
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/6-31G
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 |
3216 |
3094 |
3.15 |
115.27 |
0.12 |
0.21 |
2 |
A1 |
1400 |
1347 |
25.53 |
1.37 |
0.70 |
0.82 |
3 |
A1 |
641 |
617 |
24.26 |
10.86 |
0.36 |
0.52 |
4 |
B1 |
209 |
201 |
130.67 |
0.21 |
0.75 |
0.86 |
5 |
B2 |
3389 |
3261 |
0.34 |
57.41 |
0.75 |
0.86 |
6 |
B2 |
930 |
895 |
2.19 |
9.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4892.9 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 4706.9 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 B3LYP/6-31G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.530 |
Br2 |
0.000 |
0.000 |
0.378 |
H3 |
0.000 |
0.959 |
-2.023 |
H4 |
0.000 |
-0.959 |
-2.023 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.9081 | 1.0785 | 1.0785 |
Br2 | 1.9081 | | 2.5855 | 2.5855 | H3 | 1.0785 | 2.5855 | | 1.9185 | H4 | 1.0785 | 2.5855 | 1.9185 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.196 |
|
Br2 |
C1 |
H4 |
117.196 |
H3 |
C1 |
H4 |
125.607 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.485 |
|
|
|
2 |
Br |
0.090 |
|
|
|
3 |
H |
0.198 |
|
|
|
4 |
H |
0.198 |
|
|
|
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 |
-1.161 |
1.161 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.189 |
0.000 |
0.000 |
y |
0.000 |
-24.151 |
0.000 |
z |
0.000 |
0.000 |
-21.814 |
|
Traceless |
| x | y | z |
x |
-3.206 |
0.000 |
0.000 |
y |
0.000 |
-0.150 |
0.000 |
z |
0.000 |
0.000 |
3.356 |
|
Polar |
3z2-r2 | 6.712 |
x2-y2 | -2.038 |
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 |
1.177 |
0.000 |
0.000 |
y |
0.000 |
2.077 |
0.000 |
z |
0.000 |
0.000 |
5.326 |
<r2> (average value of r
2) Å
2
<r2> |
44.096 |
(<r2>)1/2 |
6.640 |