CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-51.856313
Energy at 298.15K	-51.861330
HF Energy	-51.856313
Nuclear repulsion energy	68.103469

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3319	2981	41.84
2	A'	3299	2963	35.68
3	A'	1654	1485	0.02
4	A'	1633	1467	10.59
5	A'	1560	1401	7.40
6	A'	1405	1262	32.60
7	A'	1169	1050	146.69
8	A'	1146	1029	33.31
9	A'	837	752	75.67
10	A'	408	366	3.49
11	A'	262	235	15.01
12	A"	3396	3050	41.64
13	A"	3359	3017	28.85
14	A"	1404	1261	0.36
15	A"	1326	1191	3.53
16	A"	1151	1034	2.73
17	A"	846	760	0.07
18	A"	137	123	13.84

Unscaled Zero Point Vibrational Energy (zpe) 14156.3 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 12712.4 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.

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-31G*

A	B	C
0.99486	0.07947	0.07569

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	1.000	-0.534	0.000
Cl3	-1.671	-0.046	0.000
F4	2.266	0.010	0.000
H5	0.109	1.235	0.888
H6	0.109	1.235	-0.888
H7	0.895	-1.149	0.890
H8	0.895	-1.149	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5297	1.8000	2.3476	1.0837	1.0837	2.1755	2.1755
C2	1.5297		2.7155	1.3775	2.1708	2.1708	1.0868	1.0868
Cl3	1.8000	2.7155		3.9374	2.3660	2.3660	2.9312	2.9312
F4	2.3476	1.3775	3.9374		2.6348	2.6348	2.0035	2.0035
H5	1.0837	2.1708	2.3660	2.6348		1.7754	2.5102	3.0759
H6	1.0837	2.1708	2.3660	2.6348	1.7754		3.0759	2.5102
H7	2.1755	1.0868	2.9312	2.0035	2.5102	3.0759		1.7799
H8	2.1755	1.0868	2.9312	2.0035	3.0759	2.5102	1.7799

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.592	C1	C2	H7	111.376
C1	C2	H8	111.376	C2	C1	Cl3	109.015
C2	C1	H5	111.186	C2	C1	H6	111.186
Cl3	C1	H5	107.660	Cl3	C1	H6	107.660
F4	C2	H7	108.206	F4	C2	H8	108.206
H5	C1	H6	109.996	H7	C2	H8	109.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.116
2	C	0.026
3	Cl	-0.205
4	F	-0.304
5	H	0.161
6	H	0.161
7	H	0.139
8	H	0.139

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.192	0.016	0.000	0.193
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.595	-0.727	0.000
y	-0.727	-28.059	0.000
z	0.000	0.000	-28.682

Traceless
	x	y	z
x	-10.224	-0.727	0.000
y	-0.727	5.579	0.000
z	0.000	0.000	4.645

Polar
3z²-r²	9.291
x²-y²	-10.535
xy	-0.727
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.827	0.517	0.000
y	0.517	3.925	0.000
z	0.000	0.000	3.364

<r²> (average value of r²) Å²

<r²>	92.527
(<r²>)^1/2	9.619

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-51.854631
Energy at 298.15K	-51.859747
HF Energy	-51.854631
Nuclear repulsion energy	69.159171

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3380	3036	29.50
2	A	3343	3002	47.53
3	A	3308	2971	44.96
4	A	3272	2938	52.06
5	A	1640	1473	0.25
6	A	1606	1442	14.16
7	A	1563	1404	24.78
8	A	1461	1312	57.96
9	A	1383	1242	0.06
10	A	1320	1186	5.78
11	A	1213	1089	97.57
12	A	1155	1037	28.15
13	A	1051	944	5.22
14	A	925	831	17.08
15	A	736	661	50.03
16	A	493	443	15.94
17	A	299	269	0.91
18	A	137	123	3.22

Unscaled Zero Point Vibrational Energy (zpe) 14143.0 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 12700.4 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.

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-31G*

A	B	C
0.45910	0.10725	0.09442

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.841	-0.298
C2	1.211	0.402	0.371
Cl3	-1.444	-0.283	0.065
F4	1.681	-0.748	-0.210
H5	-0.378	1.821	0.069
H6	0.028	0.869	-1.376
H7	1.964	1.178	0.229
H8	1.071	0.214	1.433

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5247	1.7994	2.3785	1.0857	1.0843	2.1437	2.1745
C2	1.5247		2.7588	1.3714	2.1516	2.1609	1.0904	1.0870
Cl3	1.7994	2.7588		3.1711	2.3588	2.3598	3.7113	2.9057
F4	2.3785	1.3714	3.1711		3.3037	2.5895	1.9948	1.9990
H5	1.0857	2.1516	2.3588	3.3037		1.7766	2.4338	2.5577
H6	1.0843	2.1609	2.3598	2.5895	1.7766		2.5332	3.0666
H7	2.1437	1.0904	3.7113	1.9948	2.4338	2.5332		1.7819
H8	2.1745	1.0870	2.9057	1.9990	2.5577	3.0666	1.7819

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.319	C1	C2	H7	108.989
C1	C2	H8	111.644	C2	C1	Cl3	111.922
C2	C1	H5	109.883	C2	C1	H6	110.713
Cl3	C1	H5	107.079	Cl3	C1	H6	107.224
F4	C2	H7	107.703	F4	C2	H8	108.254
H5	C1	H6	109.917	H7	C2	H8	109.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.131
2	C	0.036
3	Cl	-0.193
4	F	-0.295
5	H	0.147
6	H	0.161
7	H	0.128
8	H	0.147

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.012	3.063	0.419	3.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.401	2.695	1.166
y	2.695	-28.775	-0.566
z	1.166	-0.566	-28.596

Traceless
	x	y	z
x	-4.716	2.695	1.166
y	2.695	2.224	-0.566
z	1.166	-0.566	2.492

Polar
3z²-r²	4.985
x²-y²	-4.626
xy	2.695
xz	1.166
yz	-0.566

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.240	0.966	-0.148
y	0.966	4.327	-0.237
z	-0.148	-0.237	3.555

<r²> (average value of r²) Å²

<r²>	83.011
(<r²>)^1/2	9.111

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: HF/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: HF/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)