Jump to
S1C2
Energy calculated at B2PLYP/3-21G
| hartrees |
Energy at 0K | -3097.205082 |
Energy at 298.15K | |
HF Energy | -3097.115501 |
Nuclear repulsion energy | 281.568383 |
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 B2PLYP/3-21G
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' |
3182 |
3182 |
4.31 |
7.82 |
0.11 |
0.20 |
2 |
A' |
3172 |
3172 |
0.33 |
136.79 |
0.09 |
0.16 |
3 |
A' |
1557 |
1557 |
7.84 |
8.34 |
0.75 |
0.86 |
4 |
A' |
1554 |
1554 |
6.67 |
14.67 |
0.75 |
0.86 |
5 |
A' |
1340 |
1340 |
0.10 |
37.32 |
0.48 |
0.65 |
6 |
A' |
1274 |
1274 |
41.90 |
0.13 |
0.28 |
0.44 |
7 |
A' |
1059 |
1059 |
1.26 |
24.78 |
0.66 |
0.80 |
8 |
A' |
681 |
681 |
5.96 |
86.60 |
0.32 |
0.48 |
9 |
A' |
625 |
625 |
80.54 |
0.52 |
0.47 |
0.64 |
10 |
A' |
238 |
238 |
1.02 |
8.75 |
0.39 |
0.56 |
11 |
A' |
191 |
191 |
8.84 |
0.09 |
0.51 |
0.67 |
12 |
A" |
3263 |
3263 |
0.99 |
3.73 |
0.75 |
0.86 |
13 |
A" |
3237 |
3237 |
0.04 |
90.68 |
0.75 |
0.86 |
14 |
A" |
1350 |
1350 |
0.02 |
11.54 |
0.75 |
0.86 |
15 |
A" |
1156 |
1156 |
1.22 |
0.04 |
0.75 |
0.86 |
16 |
A" |
967 |
967 |
0.11 |
16.66 |
0.75 |
0.86 |
17 |
A" |
791 |
791 |
6.62 |
0.08 |
0.75 |
0.86 |
18 |
A" |
109 |
109 |
6.89 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12872.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12872.4 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 B2PLYP/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.644 |
0.000 |
C2 |
1.228 |
-0.236 |
0.000 |
Br3 |
-1.621 |
-0.540 |
0.000 |
Cl4 |
2.755 |
0.919 |
0.000 |
H5 |
-0.061 |
1.257 |
0.894 |
H6 |
-0.061 |
1.257 |
-0.894 |
H7 |
1.322 |
-0.837 |
0.899 |
H8 |
1.322 |
-0.837 |
-0.899 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5111 | 2.0077 | 2.7690 | 1.0856 | 1.0856 | 2.1788 | 2.1788 |
C2 | 1.5111 | | 2.8657 | 1.9140 | 2.1654 | 2.1654 | 1.0850 | 1.0850 | Br3 | 2.0077 | 2.8657 | | 4.6131 | 2.5426 | 2.5426 | 3.0910 | 3.0910 | Cl4 | 2.7690 | 1.9140 | 4.6131 | | 2.9739 | 2.9739 | 2.4379 | 2.4379 | H5 | 1.0856 | 2.1654 | 2.5426 | 2.9739 | | 1.7884 | 2.5087 | 3.0834 | H6 | 1.0856 | 2.1654 | 2.5426 | 2.9739 | 1.7884 | | 3.0834 | 2.5087 | H7 | 2.1788 | 1.0850 | 3.0910 | 2.4379 | 2.5087 | 3.0834 | | 1.7971 | H8 | 2.1788 | 1.0850 | 3.0910 | 2.4379 | 3.0834 | 2.5087 | 1.7971 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
107.306 |
|
C1 |
C2 |
H7 |
113.101 |
C1 |
C2 |
H8 |
113.101 |
|
C2 |
C1 |
Br3 |
108.230 |
C2 |
C1 |
Cl4 |
41.294 |
|
C2 |
C1 |
H6 |
111.960 |
Br3 |
C1 |
H5 |
106.733 |
|
Br3 |
C1 |
H6 |
106.733 |
Cl4 |
C2 |
H7 |
105.398 |
|
Cl4 |
C2 |
H8 |
105.398 |
H5 |
C1 |
H6 |
110.907 |
|
H7 |
C2 |
H8 |
111.811 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.583 |
|
|
|
2 |
C |
-0.495 |
|
|
|
3 |
Br |
0.056 |
|
|
|
4 |
Cl |
-0.061 |
|
|
|
5 |
H |
0.272 |
|
|
|
6 |
H |
0.272 |
|
|
|
7 |
H |
0.270 |
|
|
|
8 |
H |
0.270 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.759 |
-0.446 |
0.000 |
0.881 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.742 |
-3.533 |
-0.012 |
y |
-3.533 |
-44.031 |
-0.004 |
z |
-0.012 |
-0.004 |
-43.695 |
|
Traceless |
| x | y | z |
x |
-8.879 |
-3.533 |
-0.012 |
y |
-3.533 |
4.187 |
-0.004 |
z |
-0.012 |
-0.004 |
4.692 |
|
Polar |
3z2-r2 | 9.384 |
x2-y2 | -8.711 |
xy | -3.533 |
xz | -0.012 |
yz | -0.004 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.524 |
2.930 |
0.000 |
y |
2.930 |
5.360 |
0.000 |
z |
0.000 |
0.000 |
3.509 |
<r2> (average value of r
2) Å
2
<r2> |
297.995 |
(<r2>)1/2 |
17.263 |
Jump to
S1C1
Energy calculated at B2PLYP/3-21G
| hartrees |
Energy at 0K | -3097.201170 |
Energy at 298.15K | |
HF Energy | -3097.111442 |
Nuclear repulsion energy | 298.160080 |
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 B2PLYP/3-21G
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 |
3235 |
3235 |
0.86 |
36.76 |
0.75 |
0.86 |
2 |
A |
3215 |
3215 |
0.18 |
87.26 |
0.75 |
0.86 |
3 |
A |
3154 |
3154 |
7.47 |
158.95 |
0.05 |
0.10 |
4 |
A |
3142 |
3142 |
3.43 |
81.98 |
0.31 |
0.48 |
5 |
A |
1540 |
1540 |
11.48 |
18.34 |
0.74 |
0.85 |
6 |
A |
1532 |
1532 |
5.94 |
13.20 |
0.73 |
0.84 |
7 |
A |
1367 |
1367 |
19.21 |
5.39 |
0.64 |
0.78 |
8 |
A |
1342 |
1342 |
48.84 |
1.55 |
0.74 |
0.85 |
9 |
A |
1235 |
1235 |
1.54 |
26.89 |
0.75 |
0.86 |
10 |
A |
1180 |
1180 |
1.22 |
10.63 |
0.75 |
0.86 |
11 |
A |
1044 |
1044 |
3.12 |
4.26 |
0.73 |
0.84 |
12 |
A |
935 |
935 |
9.40 |
13.11 |
0.54 |
0.70 |
13 |
A |
871 |
871 |
24.34 |
2.85 |
0.62 |
0.77 |
14 |
A |
615 |
615 |
25.03 |
18.20 |
0.58 |
0.73 |
15 |
A |
570 |
570 |
10.07 |
17.93 |
0.17 |
0.28 |
16 |
A |
380 |
380 |
8.37 |
4.56 |
0.75 |
0.86 |
17 |
A |
244 |
244 |
1.50 |
1.92 |
0.42 |
0.60 |
18 |
A |
94 |
94 |
0.84 |
2.71 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 12848.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12848.1 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 B2PLYP/3-21G
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.012 |
1.130 |
-0.406 |
C2 |
1.268 |
0.971 |
0.420 |
Br3 |
-1.376 |
-0.235 |
0.037 |
Cl4 |
2.217 |
-0.597 |
-0.084 |
H5 |
-0.447 |
2.096 |
-0.195 |
H6 |
0.217 |
1.036 |
-1.469 |
H7 |
1.965 |
1.785 |
0.233 |
H8 |
1.065 |
0.858 |
1.481 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5120 | 1.9969 | 2.8194 | 1.0898 | 1.0865 | 2.1575 | 2.1784 |
C2 | 1.5120 | | 2.9310 | 1.9011 | 2.1407 | 2.1630 | 1.0884 | 1.0856 | Br3 | 1.9969 | 2.9310 | | 3.6128 | 2.5204 | 2.5344 | 3.9097 | 3.0397 | Cl4 | 2.8194 | 1.9011 | 3.6128 | | 3.7892 | 2.9300 | 2.4166 | 2.4278 | H5 | 1.0898 | 2.1407 | 2.5204 | 3.7892 | | 1.7855 | 2.4693 | 2.5738 | H6 | 1.0865 | 2.1630 | 2.5344 | 2.9300 | 1.7855 | | 2.5529 | 3.0748 | H7 | 2.1575 | 1.0884 | 3.9097 | 2.4166 | 2.4693 | 2.5529 | | 1.7959 | H8 | 2.1784 | 1.0856 | 3.0397 | 2.4278 | 2.5738 | 3.0748 | 1.7959 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
110.878 |
|
C1 |
C2 |
H7 |
111.084 |
C1 |
C2 |
H8 |
112.967 |
|
C2 |
C1 |
Br3 |
112.564 |
C2 |
C1 |
Cl4 |
39.051 |
|
C2 |
C1 |
H6 |
111.652 |
Br3 |
C1 |
H5 |
105.693 |
|
Br3 |
C1 |
H6 |
106.817 |
Cl4 |
C2 |
H7 |
104.574 |
|
Cl4 |
C2 |
H8 |
105.478 |
H5 |
C1 |
H6 |
110.257 |
|
H7 |
C2 |
H8 |
111.395 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.593 |
|
|
|
2 |
C |
-0.503 |
|
|
|
3 |
Br |
0.073 |
|
|
|
4 |
Cl |
-0.044 |
|
|
|
5 |
H |
0.262 |
|
|
|
6 |
H |
0.273 |
|
|
|
7 |
H |
0.263 |
|
|
|
8 |
H |
0.270 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.171 |
3.107 |
0.215 |
3.119 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.764 |
3.475 |
0.624 |
y |
3.475 |
-40.979 |
-0.070 |
z |
0.624 |
-0.070 |
-43.271 |
|
Traceless |
| x | y | z |
x |
-6.639 |
3.475 |
0.624 |
y |
3.475 |
5.038 |
-0.070 |
z |
0.624 |
-0.070 |
1.600 |
|
Polar |
3z2-r2 | 3.201 |
x2-y2 | -7.785 |
xy | 3.475 |
xz | 0.624 |
yz | -0.070 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.958 |
0.284 |
-0.573 |
y |
0.284 |
6.417 |
0.060 |
z |
-0.573 |
0.060 |
3.799 |
<r2> (average value of r
2) Å
2
<r2> |
229.747 |
(<r2>)1/2 |
15.157 |