Jump to
S1C2
Energy calculated at HF/CEP-121G*
| hartrees |
Energy at 0K | -51.862840 |
Energy at 298.15K | -51.867872 |
HF Energy | -51.862840 |
Nuclear repulsion energy | 68.215096 |
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/CEP-121G*
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' |
3284 |
2966 |
31.69 |
|
|
|
2 |
A' |
3264 |
2948 |
27.87 |
|
|
|
3 |
A' |
1658 |
1497 |
0.32 |
|
|
|
4 |
A' |
1634 |
1476 |
9.14 |
|
|
|
5 |
A' |
1561 |
1411 |
6.18 |
|
|
|
6 |
A' |
1409 |
1273 |
30.08 |
|
|
|
7 |
A' |
1164 |
1052 |
156.41 |
|
|
|
8 |
A' |
1139 |
1029 |
21.32 |
|
|
|
9 |
A' |
833 |
753 |
76.03 |
|
|
|
10 |
A' |
408 |
368 |
3.36 |
|
|
|
11 |
A' |
262 |
237 |
15.29 |
|
|
|
12 |
A" |
3359 |
3035 |
29.43 |
|
|
|
13 |
A" |
3324 |
3003 |
20.46 |
|
|
|
14 |
A" |
1411 |
1274 |
0.30 |
|
|
|
15 |
A" |
1329 |
1201 |
2.99 |
|
|
|
16 |
A" |
1160 |
1048 |
2.51 |
|
|
|
17 |
A" |
850 |
768 |
0.00 |
|
|
|
18 |
A" |
137 |
124 |
13.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14092.5 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 12731.2 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 HF/CEP-121G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.620 |
0.000 |
C2 |
1.000 |
-0.530 |
0.000 |
Cl3 |
-1.670 |
-0.050 |
0.000 |
F4 |
2.265 |
0.016 |
0.000 |
H5 |
0.107 |
1.231 |
0.884 |
H6 |
0.107 |
1.231 |
-0.884 |
H7 |
0.896 |
-1.143 |
0.886 |
H8 |
0.896 |
-1.143 |
-0.886 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5240 | 1.7994 | 2.3440 | 1.0799 | 1.0799 | 2.1672 | 2.1672 |
C2 | 1.5240 | | 2.7123 | 1.3777 | 2.1631 | 2.1631 | 1.0826 | 1.0826 | Cl3 | 1.7994 | 2.7123 | | 3.9350 | 2.3625 | 2.3625 | 2.9261 | 2.9261 | F4 | 2.3440 | 1.3777 | 3.9350 | | 2.6292 | 2.6292 | 2.0005 | 2.0005 | H5 | 1.0799 | 2.1631 | 2.3625 | 2.6292 | | 1.7681 | 2.5014 | 3.0646 | H6 | 1.0799 | 2.1631 | 2.3625 | 2.6292 | 1.7681 | | 3.0646 | 2.5014 | H7 | 2.1672 | 1.0826 | 2.9261 | 2.0005 | 2.5014 | 3.0646 | | 1.7728 | H8 | 2.1672 | 1.0826 | 2.9261 | 2.0005 | 3.0646 | 2.5014 | 1.7728 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
107.656 |
|
C1 |
C2 |
H7 |
111.367 |
C1 |
C2 |
H8 |
111.367 |
|
C2 |
C1 |
Cl3 |
109.117 |
C2 |
C1 |
H5 |
111.205 |
|
C2 |
C1 |
H6 |
111.205 |
Cl3 |
C1 |
H5 |
107.638 |
|
Cl3 |
C1 |
H6 |
107.638 |
F4 |
C2 |
H7 |
108.202 |
|
F4 |
C2 |
H8 |
108.202 |
H5 |
C1 |
H6 |
109.902 |
|
H7 |
C2 |
H8 |
109.916 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.254 |
|
|
|
2 |
C |
0.078 |
|
|
|
3 |
Cl |
-0.190 |
|
|
|
4 |
F |
-0.360 |
|
|
|
5 |
H |
0.205 |
|
|
|
6 |
H |
0.205 |
|
|
|
7 |
H |
0.158 |
|
|
|
8 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.155 |
0.060 |
0.000 |
0.166 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.418 |
-0.850 |
0.000 |
y |
-0.850 |
-28.156 |
0.000 |
z |
0.000 |
0.000 |
-28.831 |
|
Traceless |
| x | y | z |
x |
-9.925 |
-0.850 |
0.000 |
y |
-0.850 |
5.469 |
0.000 |
z |
0.000 |
0.000 |
4.456 |
|
Polar |
3z2-r2 | 8.912 |
x2-y2 | -10.262 |
xy | -0.850 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.019 |
0.416 |
0.000 |
y |
0.416 |
4.378 |
0.000 |
z |
0.000 |
0.000 |
4.012 |
<r2> (average value of r
2) Å
2
<r2> |
92.367 |
(<r2>)1/2 |
9.611 |
Jump to
S1C1
Energy calculated at HF/CEP-121G*
| hartrees |
Energy at 0K | -51.861209 |
Energy at 298.15K | -51.866344 |
HF Energy | -51.861209 |
Nuclear repulsion energy | 69.274100 |
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/CEP-121G*
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 |
3342 |
3019 |
20.29 |
|
|
|
2 |
A |
3307 |
2987 |
34.07 |
|
|
|
3 |
A |
3271 |
2955 |
34.39 |
|
|
|
4 |
A |
3234 |
2922 |
38.08 |
|
|
|
5 |
A |
1643 |
1484 |
0.81 |
|
|
|
6 |
A |
1608 |
1452 |
12.02 |
|
|
|
7 |
A |
1565 |
1413 |
24.11 |
|
|
|
8 |
A |
1465 |
1324 |
55.76 |
|
|
|
9 |
A |
1388 |
1254 |
0.04 |
|
|
|
10 |
A |
1323 |
1195 |
5.12 |
|
|
|
11 |
A |
1208 |
1092 |
96.48 |
|
|
|
12 |
A |
1159 |
1047 |
26.20 |
|
|
|
13 |
A |
1049 |
948 |
4.65 |
|
|
|
14 |
A |
926 |
837 |
18.02 |
|
|
|
15 |
A |
734 |
663 |
49.79 |
|
|
|
16 |
A |
496 |
448 |
17.14 |
|
|
|
17 |
A |
300 |
271 |
0.85 |
|
|
|
18 |
A |
139 |
125 |
3.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14077.3 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 12717.5 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 HF/CEP-121G*
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.085 |
0.839 |
-0.297 |
C2 |
1.208 |
0.403 |
0.369 |
Cl3 |
-1.443 |
-0.282 |
0.064 |
F4 |
1.680 |
-0.748 |
-0.208 |
H5 |
-0.374 |
1.816 |
0.068 |
H6 |
0.028 |
0.869 |
-1.371 |
H7 |
1.958 |
1.176 |
0.225 |
H8 |
1.069 |
0.219 |
1.427 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5185 | 1.7986 | 2.3750 | 1.0818 | 1.0804 | 2.1354 | 2.1655 |
C2 | 1.5185 | | 2.7557 | 1.3713 | 2.1427 | 2.1533 | 1.0865 | 1.0829 | Cl3 | 1.7986 | 2.7557 | | 3.1693 | 2.3551 | 2.3561 | 3.7046 | 2.9023 | F4 | 2.3750 | 1.3713 | 3.1693 | | 3.2967 | 2.5870 | 1.9917 | 1.9955 | H5 | 1.0818 | 2.1427 | 2.3551 | 3.2967 | | 1.7688 | 2.4239 | 2.5461 | H6 | 1.0804 | 2.1533 | 2.3561 | 2.5870 | 1.7688 | | 2.5234 | 3.0554 | H7 | 2.1354 | 1.0865 | 3.7046 | 1.9917 | 2.4239 | 2.5234 | | 1.7747 | H8 | 2.1655 | 1.0829 | 2.9023 | 1.9955 | 2.5461 | 3.0554 | 1.7747 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
110.443 |
|
C1 |
C2 |
H7 |
108.996 |
C1 |
C2 |
H8 |
111.604 |
|
C2 |
C1 |
Cl3 |
112.082 |
C2 |
C1 |
H5 |
109.845 |
|
C2 |
C1 |
H6 |
110.774 |
Cl3 |
C1 |
H5 |
107.053 |
|
Cl3 |
C1 |
H6 |
107.198 |
F4 |
C2 |
H7 |
107.703 |
|
F4 |
C2 |
H8 |
108.228 |
H5 |
C1 |
H6 |
109.781 |
|
H7 |
C2 |
H8 |
109.785 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.258 |
|
|
|
2 |
C |
0.075 |
|
|
|
3 |
Cl |
-0.183 |
|
|
|
4 |
F |
-0.350 |
|
|
|
5 |
H |
0.194 |
|
|
|
6 |
H |
0.204 |
|
|
|
7 |
H |
0.153 |
|
|
|
8 |
H |
0.163 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.985 |
3.028 |
0.376 |
3.206 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.325 |
2.646 |
1.228 |
y |
2.646 |
-28.882 |
-0.575 |
z |
1.228 |
-0.575 |
-28.737 |
|
Traceless |
| x | y | z |
x |
-4.515 |
2.646 |
1.228 |
y |
2.646 |
2.149 |
-0.575 |
z |
1.228 |
-0.575 |
2.366 |
|
Polar |
3z2-r2 | 4.732 |
x2-y2 | -4.443 |
xy | 2.646 |
xz | 1.228 |
yz | -0.575 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.611 |
0.886 |
-0.130 |
y |
0.886 |
4.736 |
-0.173 |
z |
-0.130 |
-0.173 |
4.137 |
<r2> (average value of r
2) Å
2
<r2> |
82.880 |
(<r2>)1/2 |
9.104 |