Jump to
S1C2
Energy calculated at PBEPBE/6-311G*
| hartrees |
Energy at 0K | -5226.000406 |
Energy at 298.15K | -5226.010471 |
HF Energy | -5226.000406 |
Nuclear repulsion energy | 413.879329 |
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 PBEPBE/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 |
Ag |
3044 |
3012 |
0.00 |
|
|
|
2 |
Ag |
1451 |
1436 |
0.00 |
|
|
|
3 |
Ag |
1253 |
1240 |
0.00 |
|
|
|
4 |
Ag |
1053 |
1042 |
0.00 |
|
|
|
5 |
Ag |
635 |
628 |
0.00 |
|
|
|
6 |
Ag |
182 |
180 |
0.00 |
|
|
|
7 |
Au |
3127 |
3095 |
2.43 |
|
|
|
8 |
Au |
1085 |
1074 |
5.97 |
|
|
|
9 |
Au |
746 |
739 |
6.83 |
|
|
|
10 |
Au |
107 |
105 |
3.99 |
|
|
|
11 |
Bg |
3103 |
3071 |
0.00 |
|
|
|
12 |
Bg |
1262 |
1249 |
0.00 |
|
|
|
13 |
Bg |
925 |
915 |
0.00 |
|
|
|
14 |
Bu |
3052 |
3020 |
9.13 |
|
|
|
15 |
Bu |
1447 |
1432 |
8.34 |
|
|
|
16 |
Bu |
1184 |
1172 |
53.61 |
|
|
|
17 |
Bu |
568 |
562 |
78.96 |
|
|
|
18 |
Bu |
173 |
172 |
8.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12198.4 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12071.5 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 PBEPBE/6-311G*
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.496 |
0.568 |
0.000 |
C2 |
-0.496 |
-0.568 |
0.000 |
Br3 |
-0.496 |
2.283 |
0.000 |
Br4 |
0.496 |
-2.283 |
0.000 |
H5 |
1.124 |
0.575 |
0.898 |
H6 |
1.124 |
0.575 |
-0.898 |
H7 |
-1.124 |
-0.575 |
0.898 |
H8 |
-1.124 |
-0.575 |
-0.898 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5091 | 1.9810 | 2.8514 | 1.0955 | 1.0955 | 2.1772 | 2.1772 |
C2 | 1.5091 | | 2.8514 | 1.9810 | 2.1772 | 2.1772 | 1.0955 | 1.0955 | Br3 | 1.9810 | 2.8514 | | 4.6725 | 2.5195 | 2.5195 | 3.0611 | 3.0611 | Br4 | 2.8514 | 1.9810 | 4.6725 | | 3.0611 | 3.0611 | 2.5195 | 2.5195 | H5 | 1.0955 | 2.1772 | 2.5195 | 3.0611 | | 1.7951 | 2.5261 | 3.0990 | H6 | 1.0955 | 2.1772 | 2.5195 | 3.0611 | 1.7951 | | 3.0990 | 2.5261 | H7 | 2.1772 | 1.0955 | 3.0611 | 2.5195 | 2.5261 | 3.0990 | | 1.7951 | H8 | 2.1772 | 1.0955 | 3.0611 | 2.5195 | 3.0990 | 2.5261 | 1.7951 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Br4 |
108.816 |
|
C1 |
C2 |
H7 |
112.448 |
C1 |
C2 |
H8 |
112.448 |
|
C2 |
C1 |
Br3 |
108.816 |
C2 |
C1 |
H5 |
112.448 |
|
C2 |
C1 |
H6 |
112.448 |
Br3 |
C1 |
H5 |
106.365 |
|
Br3 |
C1 |
H6 |
106.365 |
Br4 |
C2 |
H7 |
106.365 |
|
Br4 |
C2 |
H8 |
106.365 |
H5 |
C1 |
H6 |
110.024 |
|
H7 |
C2 |
H8 |
110.024 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.530 |
|
|
|
2 |
C |
-0.530 |
|
|
|
3 |
Br |
-0.031 |
|
|
|
4 |
Br |
-0.031 |
|
|
|
5 |
H |
0.281 |
|
|
|
6 |
H |
0.281 |
|
|
|
7 |
H |
0.281 |
|
|
|
8 |
H |
0.281 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.063 |
1.162 |
0.000 |
y |
1.162 |
-55.648 |
0.000 |
z |
0.000 |
0.000 |
-49.745 |
|
Traceless |
| x | y | z |
x |
3.633 |
1.162 |
0.000 |
y |
1.162 |
-6.244 |
0.000 |
z |
0.000 |
0.000 |
2.611 |
|
Polar |
3z2-r2 | 5.222 |
x2-y2 | 6.585 |
xy | 1.162 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.850 |
-2.148 |
0.000 |
y |
-2.148 |
13.621 |
0.000 |
z |
0.000 |
0.000 |
5.563 |
<r2> (average value of r
2) Å
2
<r2> |
430.659 |
(<r2>)1/2 |
20.752 |
Jump to
S1C1
Energy calculated at PBEPBE/6-311G*
| hartrees |
Energy at 0K | -5225.996537 |
Energy at 298.15K | |
HF Energy | -5225.996537 |
Nuclear repulsion energy | 447.019410 |
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 PBEPBE/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 |
3080 |
3048 |
0.08 |
108.76 |
0.75 |
0.86 |
2 |
A |
3020 |
2988 |
18.30 |
259.80 |
0.02 |
0.03 |
3 |
A |
1428 |
1413 |
1.73 |
3.92 |
0.70 |
0.82 |
4 |
A |
1281 |
1267 |
23.43 |
5.92 |
0.66 |
0.79 |
5 |
A |
1166 |
1154 |
3.57 |
18.40 |
0.75 |
0.86 |
6 |
A |
1017 |
1006 |
0.71 |
3.71 |
0.45 |
0.62 |
7 |
A |
885 |
876 |
9.70 |
10.19 |
0.44 |
0.61 |
8 |
A |
540 |
534 |
7.77 |
15.32 |
0.07 |
0.14 |
9 |
A |
225 |
222 |
1.16 |
1.93 |
0.45 |
0.62 |
10 |
A |
77 |
76 |
0.18 |
1.44 |
0.73 |
0.84 |
11 |
B |
3094 |
3062 |
3.50 |
31.33 |
0.75 |
0.86 |
12 |
B |
3011 |
2980 |
2.66 |
66.40 |
0.75 |
0.86 |
13 |
B |
1422 |
1407 |
14.58 |
15.63 |
0.75 |
0.86 |
14 |
B |
1248 |
1235 |
67.62 |
1.70 |
0.75 |
0.86 |
15 |
B |
1100 |
1089 |
3.92 |
6.24 |
0.75 |
0.86 |
16 |
B |
824 |
815 |
25.61 |
1.49 |
0.75 |
0.86 |
17 |
B |
572 |
566 |
17.01 |
9.23 |
0.75 |
0.86 |
18 |
B |
346 |
343 |
6.91 |
2.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12166.7 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12040.2 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 PBEPBE/6-311G*
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.309 |
0.689 |
1.189 |
C2 |
-0.309 |
-0.689 |
1.189 |
Br3 |
-0.309 |
1.824 |
-0.296 |
Br4 |
0.309 |
-1.824 |
-0.296 |
H5 |
0.020 |
1.220 |
2.108 |
H6 |
1.402 |
0.653 |
1.118 |
H7 |
-0.020 |
-1.220 |
2.108 |
H8 |
-1.402 |
-0.653 |
1.118 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5107 | 1.9679 | 2.9188 | 1.0996 | 1.0963 | 2.1441 | 2.1761 |
C2 | 1.5107 | | 2.9188 | 1.9679 | 2.1441 | 2.1761 | 1.0996 | 1.0963 | Br3 | 1.9679 | 2.9188 | | 3.6989 | 2.4999 | 2.5096 | 3.8888 | 3.0546 | Br4 | 2.9188 | 1.9679 | 3.6989 | | 3.8888 | 3.0546 | 2.4999 | 2.5096 | H5 | 1.0996 | 2.1441 | 2.4999 | 3.8888 | | 1.7918 | 2.4401 | 2.5513 | H6 | 1.0963 | 2.1761 | 2.5096 | 3.0546 | 1.7918 | | 2.5513 | 3.0939 | H7 | 2.1441 | 1.0996 | 3.8888 | 2.4999 | 2.4401 | 2.5513 | | 1.7918 | H8 | 2.1761 | 1.0963 | 3.0546 | 2.5096 | 2.5513 | 3.0939 | 1.7918 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Br4 |
113.432 |
|
C1 |
C2 |
H7 |
109.443 |
C1 |
C2 |
H8 |
112.192 |
|
C2 |
C1 |
Br3 |
113.432 |
C2 |
C1 |
H5 |
109.443 |
|
C2 |
C1 |
H6 |
112.192 |
Br3 |
C1 |
H5 |
105.658 |
|
Br3 |
C1 |
H6 |
106.474 |
Br4 |
C2 |
H7 |
105.658 |
|
Br4 |
C2 |
H8 |
106.474 |
H5 |
C1 |
H6 |
109.370 |
|
H7 |
C2 |
H8 |
109.370 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.529 |
|
|
|
2 |
C |
-0.529 |
|
|
|
3 |
Br |
-0.020 |
|
|
|
4 |
Br |
-0.020 |
|
|
|
5 |
H |
0.269 |
|
|
|
6 |
H |
0.280 |
|
|
|
7 |
H |
0.269 |
|
|
|
8 |
H |
0.280 |
|
|
|
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 |
2.620 |
2.620 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.481 |
0.793 |
0.000 |
y |
0.793 |
-53.856 |
0.000 |
z |
0.000 |
0.000 |
-45.164 |
|
Traceless |
| x | y | z |
x |
0.029 |
0.793 |
0.000 |
y |
0.793 |
-6.534 |
0.000 |
z |
0.000 |
0.000 |
6.505 |
|
Polar |
3z2-r2 | 13.010 |
x2-y2 | 4.375 |
xy | 0.793 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.055 |
-0.811 |
0.000 |
y |
-0.811 |
9.738 |
0.000 |
z |
0.000 |
0.000 |
8.374 |
<r2> (average value of r
2) Å
2
<r2> |
319.444 |
(<r2>)1/2 |
17.873 |