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/6-31G(2df,p)

	hartrees
Energy at 0K	-636.996131
Energy at 298.15K	-637.001177
HF Energy	-636.996131
Nuclear repulsion energy	158.110678

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	2946	20.76
2	A'	3217	2913	22.90
3	A'	1650	1494	0.79
4	A'	1621	1468	8.64
5	A'	1559	1412	6.02
6	A'	1394	1262	17.43
7	A'	1189	1076	138.06
8	A'	1138	1030	3.93
9	A'	830	752	67.31
10	A'	411	372	2.61
11	A'	264	239	11.91
12	A"	3323	3009	12.83
13	A"	3269	2960	23.87
14	A"	1411	1278	0.18
15	A"	1331	1205	2.95
16	A"	1151	1042	1.97
17	A"	848	768	0.23
18	A"	140	127	10.72

Unscaled Zero Point Vibrational Energy (zpe) 13999.1 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 12676.2 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.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G(2df,p)

A	B	C
1.01684	0.08064	0.07685

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	0.000
C2	1.001	-0.524	0.000
Cl3	-1.660	-0.049	0.000
F4	2.247	0.015	0.000
H5	0.108	1.225	0.882
H6	0.108	1.225	-0.882
H7	0.885	-1.141	0.883
H8	0.885	-1.141	-0.883

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5152	1.7869	2.3247	1.0792	1.0792	2.1538	2.1538
C2	1.5152		2.7028	1.3572	2.1536	2.1536	1.0828	1.0828
Cl3	1.7869	2.7028		3.9067	2.3508	2.3508	2.9064	2.9064
F4	2.3247	1.3572	3.9067		2.6110	2.6110	1.9920	1.9920
H5	1.0792	2.1536	2.3508	2.6110		1.7641	2.4907	3.0525
H6	1.0792	2.1536	2.3508	2.6110	1.7641		3.0525	2.4907
H7	2.1538	1.0828	2.9064	1.9920	2.4907	3.0525		1.7653
H8	2.1538	1.0828	2.9064	1.9920	3.0525	2.4907	1.7653

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	107.932	C1	C2	H7	110.896
C1	C2	H8	110.896	C2	C1	Cl3	109.596
C2	C1	H5	111.102	C2	C1	H6	111.102
Cl3	C1	H5	107.639	Cl3	C1	H6	107.639
F4	C2	H7	108.928	F4	C2	H8	108.928
H5	C1	H6	109.637	H7	C2	H8	109.208

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.250
2	C	0.052
3	Cl	-0.181
4	F	-0.281
5	H	0.187
6	H	0.187
7	H	0.143
8	H	0.143

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

	x	y	z	Total
	0.335	0.102	0.000	0.351
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.769	-0.684	0.000
y	-0.684	-28.737	0.000
z	0.000	0.000	-29.381

Traceless
	x	y	z
x	-8.710	-0.684	0.000
y	-0.684	4.838	0.000
z	0.000	0.000	3.872

Polar
3z²-r²	7.744
x²-y²	-9.032
xy	-0.684
xz	0.000
yz	0.000

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

	x	y	z
x	6.062	0.318	0.000
y	0.318	4.505	0.000
z	0.000	0.000	4.238

<r²> (average value of r²) Å²

<r²>	132.481
(<r²>)^1/2	11.510

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-636.995168
Energy at 298.15K	-637.000318
HF Energy	-636.995168
Nuclear repulsion energy	162.243390

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	2998	9.04
2	A	3257	2949	38.69
3	A	3244	2937	11.96
4	A	3190	2889	35.52
5	A	1636	1481	1.49
6	A	1594	1444	11.61
7	A	1563	1416	16.42
8	A	1452	1315	41.17
9	A	1387	1256	0.10
10	A	1324	1199	8.18
11	A	1221	1106	82.46
12	A	1158	1049	12.53
13	A	1046	947	4.50
14	A	928	841	10.37
15	A	728	659	43.72
16	A	502	455	14.92
17	A	302	273	0.92
18	A	143	129	2.29

Unscaled Zero Point Vibrational Energy (zpe) 13992.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 12670.0 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/6-31G(2df,p)

A	B	C
0.46038	0.11084	0.09683

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	0.847	-0.287
C2	1.210	0.398	0.354
Cl3	-1.424	-0.280	0.064
F4	1.638	-0.757	-0.204
H5	-0.370	1.816	0.092
H6	0.022	0.891	-1.360
H7	1.965	1.161	0.191
H8	1.082	0.246	1.419

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5096	1.7879	2.3523	1.0804	1.0797	2.1250	2.1502
C2	1.5096		2.7354	1.3523	2.1395	2.1435	1.0865	1.0830
Cl3	1.7879	2.7354		3.1104	2.3470	2.3435	3.6857	2.8975
F4	2.3523	1.3523	3.1104		3.2775	2.5814	1.9857	1.9871
H5	1.0804	2.1395	2.3470	3.2775		1.7662	2.4277	2.5175
H6	1.0797	2.1435	2.3435	2.5814	1.7662		2.5013	3.0439
H7	2.1250	1.0865	3.6857	1.9857	2.4277	2.5013		1.7681
H8	2.1502	1.0830	2.8975	1.9871	2.5175	3.0439	1.7681

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	110.438	C1	C2	H7	108.787
C1	C2	H8	110.997	C2	C1	Cl3	111.828
C2	C1	H5	110.293	C2	C1	H6	110.653
Cl3	C1	H5	107.237	Cl3	C1	H6	107.014
F4	C2	H7	108.534	F4	C2	H8	108.863
H5	C1	H6	109.699	H7	C2	H8	109.176

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	0.053
3	Cl	-0.171
4	F	-0.273
5	H	0.177
6	H	0.189
7	H	0.134
8	H	0.143

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

	x	y	z	Total
	1.058	2.736	0.288	2.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.233	2.318	1.032
y	2.318	-29.339	-0.520
z	1.032	-0.520	-29.294

Traceless
	x	y	z
x	-3.916	2.318	1.032
y	2.318	1.925	-0.520
z	1.032	-0.520	1.991

Polar
3z²-r²	3.983
x²-y²	-3.894
xy	2.318
xz	1.032
yz	-0.520

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

	x	y	z
x	5.730	0.773	-0.099
y	0.773	4.832	-0.133
z	-0.099	-0.133	4.312

<r²> (average value of r²) Å²

<r²>	114.588
(<r²>)^1/2	10.705

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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