Jump to
S1C2
Energy calculated at HF/Def2TZVPP
| hartrees |
Energy at 0K | -3110.026985 |
Energy at 298.15K | |
HF Energy | -3110.026985 |
Nuclear repulsion energy | 289.237485 |
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 HF/Def2TZVPP
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' |
3267 |
2961 |
13.19 |
31.90 |
0.06 |
0.12 |
2 |
A' |
3257 |
2952 |
3.41 |
128.32 |
0.06 |
0.10 |
3 |
A' |
1619 |
1467 |
1.87 |
7.39 |
0.69 |
0.82 |
4 |
A' |
1611 |
1461 |
6.93 |
2.37 |
0.70 |
0.82 |
5 |
A' |
1448 |
1312 |
1.36 |
17.31 |
0.48 |
0.65 |
6 |
A' |
1344 |
1218 |
65.54 |
3.14 |
0.37 |
0.54 |
7 |
A' |
1127 |
1021 |
1.25 |
5.84 |
0.64 |
0.78 |
8 |
A' |
798 |
724 |
31.39 |
47.40 |
0.30 |
0.46 |
9 |
A' |
686 |
622 |
86.09 |
13.61 |
0.27 |
0.42 |
10 |
A' |
265 |
241 |
0.90 |
6.35 |
0.29 |
0.45 |
11 |
A' |
212 |
192 |
7.43 |
0.32 |
0.26 |
0.41 |
12 |
A" |
3341 |
3028 |
2.17 |
6.04 |
0.75 |
0.86 |
13 |
A" |
3314 |
3004 |
0.62 |
77.81 |
0.75 |
0.86 |
14 |
A" |
1402 |
1271 |
0.01 |
3.94 |
0.75 |
0.86 |
15 |
A" |
1227 |
1112 |
1.58 |
0.02 |
0.75 |
0.86 |
16 |
A" |
1064 |
964 |
0.22 |
1.97 |
0.75 |
0.86 |
17 |
A" |
822 |
745 |
2.36 |
0.01 |
0.75 |
0.86 |
18 |
A" |
118 |
107 |
6.99 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13460.3 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 12200.4 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 HF/Def2TZVPP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.639 |
0.000 |
C2 |
1.238 |
-0.226 |
0.000 |
Br3 |
-1.589 |
-0.494 |
0.000 |
Cl4 |
2.690 |
0.822 |
0.000 |
H5 |
-0.061 |
1.251 |
0.881 |
H6 |
-0.061 |
1.251 |
-0.881 |
H7 |
1.292 |
-0.843 |
0.880 |
H8 |
1.292 |
-0.843 |
-0.880 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5100 | 1.9512 | 2.6964 | 1.0751 | 1.0751 | 2.1533 | 2.1533 |
C2 | 1.5100 | | 2.8399 | 1.7908 | 2.1556 | 2.1556 | 1.0758 | 1.0758 | Br3 | 1.9512 | 2.8399 | | 4.4770 | 2.4811 | 2.4811 | 3.0325 | 3.0325 | Cl4 | 2.6964 | 1.7908 | 4.4770 | | 2.9207 | 2.9207 | 2.3455 | 2.3455 | H5 | 1.0751 | 2.1556 | 2.4811 | 2.9207 | | 1.7627 | 2.4930 | 3.0523 | H6 | 1.0751 | 2.1556 | 2.4811 | 2.9207 | 1.7627 | | 3.0523 | 2.4930 | H7 | 2.1533 | 1.0758 | 3.0325 | 2.3455 | 2.4930 | 3.0523 | | 1.7596 | H8 | 2.1533 | 1.0758 | 3.0325 | 2.3455 | 3.0523 | 2.4930 | 1.7596 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
109.254 |
|
C1 |
C2 |
H7 |
111.664 |
C1 |
C2 |
H8 |
111.664 |
|
C2 |
C1 |
Br3 |
109.610 |
C2 |
C1 |
Cl4 |
38.830 |
|
C2 |
C1 |
H6 |
111.895 |
Br3 |
C1 |
H5 |
106.515 |
|
Br3 |
C1 |
H6 |
106.515 |
Cl4 |
C2 |
H7 |
107.162 |
|
Cl4 |
C2 |
H8 |
107.162 |
H5 |
C1 |
H6 |
110.127 |
|
H7 |
C2 |
H8 |
109.730 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.049 |
|
|
|
2 |
C |
0.006 |
|
|
|
3 |
Br |
-0.167 |
|
|
|
4 |
Cl |
-0.181 |
|
|
|
5 |
H |
0.104 |
|
|
|
6 |
H |
0.104 |
|
|
|
7 |
H |
0.091 |
|
|
|
8 |
H |
0.091 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.043 |
0.032 |
0.000 |
0.053 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.405 |
-2.695 |
0.000 |
y |
-2.695 |
-43.721 |
0.000 |
z |
0.000 |
0.000 |
-43.728 |
|
Traceless |
| x | y | z |
x |
-7.680 |
-2.695 |
0.000 |
y |
-2.695 |
3.846 |
0.000 |
z |
0.000 |
0.000 |
3.835 |
|
Polar |
3z2-r2 | 7.669 |
x2-y2 | -7.684 |
xy | -2.695 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.805 |
1.929 |
0.000 |
y |
1.929 |
7.345 |
0.000 |
z |
0.000 |
0.000 |
6.113 |
<r2> (average value of r
2) Å
2
<r2> |
283.294 |
(<r2>)1/2 |
16.831 |
Jump to
S1C1
Energy calculated at HF/Def2TZVPP
| hartrees |
Energy at 0K | -3110.023548 |
Energy at 298.15K | |
HF Energy | -3110.023548 |
Nuclear repulsion energy | 304.412486 |
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 HF/Def2TZVPP
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 |
3317 |
3006 |
3.18 |
32.46 |
0.75 |
0.86 |
2 |
A |
3296 |
2988 |
2.12 |
75.95 |
0.75 |
0.86 |
3 |
A |
3248 |
2944 |
22.07 |
172.50 |
0.04 |
0.07 |
4 |
A |
3229 |
2926 |
9.86 |
77.57 |
0.25 |
0.40 |
5 |
A |
1603 |
1453 |
2.60 |
5.60 |
0.72 |
0.84 |
6 |
A |
1593 |
1444 |
8.02 |
8.02 |
0.72 |
0.83 |
7 |
A |
1457 |
1321 |
28.16 |
0.74 |
0.67 |
0.80 |
8 |
A |
1415 |
1282 |
68.92 |
4.14 |
0.44 |
0.61 |
9 |
A |
1320 |
1196 |
1.67 |
6.15 |
0.69 |
0.82 |
10 |
A |
1243 |
1127 |
1.16 |
2.05 |
0.70 |
0.82 |
11 |
A |
1115 |
1010 |
1.46 |
2.18 |
0.60 |
0.75 |
12 |
A |
1010 |
915 |
10.86 |
3.61 |
0.33 |
0.50 |
13 |
A |
950 |
861 |
19.55 |
1.69 |
0.74 |
0.85 |
14 |
A |
723 |
655 |
31.63 |
12.47 |
0.41 |
0.58 |
15 |
A |
613 |
555 |
19.25 |
22.88 |
0.20 |
0.33 |
16 |
A |
413 |
374 |
9.12 |
2.37 |
0.67 |
0.81 |
17 |
A |
258 |
234 |
1.41 |
1.24 |
0.37 |
0.54 |
18 |
A |
104 |
94 |
0.78 |
1.48 |
0.69 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 13452.5 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 12193.3 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 HF/Def2TZVPP
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.013 |
1.082 |
-0.387 |
C2 |
1.282 |
0.885 |
0.407 |
Br3 |
-1.367 |
-0.222 |
0.036 |
Cl4 |
2.193 |
-0.565 |
-0.086 |
H5 |
-0.413 |
2.044 |
-0.154 |
H6 |
0.189 |
1.008 |
-1.446 |
H7 |
1.935 |
1.728 |
0.238 |
H8 |
1.082 |
0.795 |
1.461 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5099 | 1.9453 | 2.7482 | 1.0778 | 1.0756 | 2.1213 | 2.1540 |
C2 | 1.5099 | | 2.8951 | 1.7822 | 2.1283 | 2.1548 | 1.0794 | 1.0763 | Br3 | 1.9453 | 2.8951 | | 3.5782 | 2.4656 | 2.4763 | 3.8398 | 3.0104 | Cl4 | 2.7482 | 1.7822 | 3.5782 | | 3.6878 | 2.8875 | 2.3305 | 2.3407 | H5 | 1.0778 | 2.1283 | 2.4656 | 3.6878 | | 1.7621 | 2.4007 | 2.5296 | H6 | 1.0756 | 2.1548 | 2.4763 | 2.8875 | 1.7621 | | 2.5295 | 3.0482 | H7 | 2.1213 | 1.0794 | 3.8398 | 2.3305 | 2.4007 | 2.5295 | | 1.7588 | H8 | 2.1540 | 1.0763 | 3.0104 | 2.3407 | 2.5296 | 3.0482 | 1.7588 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
112.930 |
|
C1 |
C2 |
H7 |
108.885 |
C1 |
C2 |
H8 |
111.695 |
|
C2 |
C1 |
Br3 |
113.236 |
C2 |
C1 |
Cl4 |
36.673 |
|
C2 |
C1 |
H6 |
111.799 |
Br3 |
C1 |
H5 |
105.686 |
|
Br3 |
C1 |
H6 |
106.532 |
Cl4 |
C2 |
H7 |
106.457 |
|
Cl4 |
C2 |
H8 |
107.350 |
H5 |
C1 |
H6 |
109.828 |
|
H7 |
C2 |
H8 |
109.348 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.055 |
|
|
|
2 |
C |
0.003 |
|
|
|
3 |
Br |
-0.152 |
|
|
|
4 |
Cl |
-0.168 |
|
|
|
5 |
H |
0.099 |
|
|
|
6 |
H |
0.100 |
|
|
|
7 |
H |
0.086 |
|
|
|
8 |
H |
0.087 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.464 |
2.914 |
0.097 |
2.952 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.615 |
2.789 |
0.532 |
y |
2.789 |
-40.791 |
-0.113 |
z |
0.532 |
-0.113 |
-43.342 |
|
Traceless |
| x | y | z |
x |
-6.549 |
2.789 |
0.532 |
y |
2.789 |
5.188 |
-0.113 |
z |
0.532 |
-0.113 |
1.360 |
|
Polar |
3z2-r2 | 2.721 |
x2-y2 | -7.824 |
xy | 2.789 |
xz | 0.532 |
yz | -0.113 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.182 |
0.292 |
-0.293 |
y |
0.292 |
8.024 |
0.031 |
z |
-0.293 |
0.031 |
6.342 |
<r2> (average value of r
2) Å
2
<r2> |
223.818 |
(<r2>)1/2 |
14.961 |