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 wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-52.826776
Energy at 298.15K	-52.831604
HF Energy	-52.826776
Nuclear repulsion energy	67.523699

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 wB97X-D/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3147	35.55
2	A'	3115	3115	30.92
3	A'	1517	1517	1.22
4	A'	1500	1500	8.15
5	A'	1431	1431	4.55
6	A'	1293	1293	18.43
7	A'	1084	1084	25.45
8	A'	1066	1066	117.74
9	A'	788	788	56.22
10	A'	380	380	2.70
11	A'	238	238	13.54
12	A"	3220	3220	28.21
13	A"	3175	3175	27.90
14	A"	1291	1291	0.03
15	A"	1218	1218	1.21
16	A"	1060	1060	2.94
17	A"	780	780	1.54
18	A"	120	120	11.72

Unscaled Zero Point Vibrational Energy (zpe) 13212.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13212.2 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 wB97X-D/CEP-31G*

A	B	C
0.97911	0.07840	0.07469

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.627	0.000
C2	0.999	-0.540	0.000
Cl3	-1.680	-0.042	0.000
F4	2.286	0.003	0.000
H5	0.115	1.245	0.898
H6	0.115	1.245	-0.898
H7	0.884	-1.160	0.901
H8	0.884	-1.160	-0.901

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5361	1.8087	2.3699	1.0959	1.0959	2.1884	2.1884
C2	1.5361		2.7250	1.3975	2.1846	2.1846	1.0999	1.0999
Cl3	1.8087	2.7250		3.9669	2.3845	2.3845	2.9395	2.9395
F4	2.3699	1.3975	3.9669		2.6575	2.6575	2.0324	2.0324
H5	1.0959	2.1846	2.3845	2.6575		1.7958	2.5251	3.1004
H6	1.0959	2.1846	2.3845	2.6575	1.7958		3.1004	2.5251
H7	2.1884	1.0999	2.9395	2.0324	2.5251	3.1004		1.8022
H8	2.1884	1.0999	2.9395	2.0324	3.1004	2.5251	1.8022

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	107.681	C1	C2	H7	111.159
C1	C2	H8	111.159	C2	C1	Cl3	108.840
C2	C1	H5	111.100	C2	C1	H6	111.100
Cl3	C1	H5	107.821	Cl3	C1	H6	107.821
F4	C2	H7	108.354	F4	C2	H8	108.354
H5	C1	H6	110.036	H7	C2	H8	110.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.222
2	C	-0.118
3	Cl	-0.164
4	F	-0.223
5	H	0.194
6	H	0.194
7	H	0.170
8	H	0.170

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

	x	y	z	Total
	0.146	0.018	0.000	0.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.556	-0.523	0.000
y	-0.523	-27.751	0.000
z	0.000	0.000	-28.378

Traceless
	x	y	z
x	-9.492	-0.523	0.000
y	-0.523	5.216	0.000
z	0.000	0.000	4.276

Polar
3z²-r²	8.552
x²-y²	-9.806
xy	-0.523
xz	0.000
yz	0.000

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

	x	y	z
x	6.321	0.489	0.000
y	0.489	4.161	0.000
z	0.000	0.000	3.522

<r²> (average value of r²) Å²

<r²>	93.220
(<r²>)^1/2	9.655

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-52.825448
Energy at 298.15K	-52.830399
HF Energy	-52.825448
Nuclear repulsion energy	68.536975

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 wB97X-D/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3203	21.13
2	A	3157	3157	44.73
3	A	3133	3133	30.88
4	A	3090	3090	49.07
5	A	1517	1517	3.14
6	A	1477	1477	18.53
7	A	1452	1452	9.39
8	A	1349	1349	38.76
9	A	1290	1290	1.38
10	A	1226	1226	3.61
11	A	1118	1118	69.85
12	A	1065	1065	35.02
13	A	981	981	9.55
14	A	853	853	9.43
15	A	702	702	36.98
16	A	459	459	13.14
17	A	282	282	0.99
18	A	126	126	2.67

Unscaled Zero Point Vibrational Energy (zpe) 13239.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13239.9 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 wB97X-D/CEP-31G*

A	B	C
0.45118	0.10558	0.09291

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.090	0.844	-0.302
C2	1.213	0.411	0.372
Cl3	-1.454	-0.287	0.065
F4	1.700	-0.755	-0.208
H5	-0.384	1.837	0.065
H6	0.029	0.870	-1.392
H7	1.969	1.202	0.227
H8	1.067	0.228	1.447

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5297	1.8092	2.4022	1.0982	1.0965	2.1555	2.1856
C2	1.5297		2.7743	1.3910	2.1626	2.1736	1.1035	1.1003
Cl3	1.8092	2.7743		3.2008	2.3776	2.3788	3.7362	2.9207
F4	2.4022	1.3910	3.2008		3.3369	2.6144	2.0231	2.0269
H5	1.0982	2.1626	2.3776	3.3369		1.7957	2.4421	2.5700
H6	1.0965	2.1736	2.3788	2.6144	1.7957		2.5481	3.0901
H7	2.1555	1.1035	3.7362	2.0231	2.4421	2.5481		1.8036
H8	2.1856	1.1003	2.9207	2.0269	2.5700	3.0901	1.8036

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	110.575	C1	C2	H7	108.815
C1	C2	H8	111.364	C2	C1	Cl3	112.110
C2	C1	H5	109.672	C2	C1	H6	110.636
Cl3	C1	H5	107.176	Cl3	C1	H6	107.347
F4	C2	H7	107.838	F4	C2	H8	108.331
H5	C1	H6	109.807	H7	C2	H8	109.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	C	-0.104
3	Cl	-0.152
4	F	-0.215
5	H	0.177
6	H	0.195
7	H	0.156
8	H	0.177

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

	x	y	z	Total
	0.937	2.924	0.387	3.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.798	2.693	1.039
y	2.693	-28.286	-0.513
z	1.039	-0.513	-28.261

Traceless
	x	y	z
x	-4.525	2.693	1.039
y	2.693	2.244	-0.513
z	1.039	-0.513	2.281

Polar
3z²-r²	4.562
x²-y²	-4.512
xy	2.693
xz	1.039
yz	-0.513

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

	x	y	z
x	5.606	0.965	-0.129
y	0.965	4.582	-0.237
z	-0.129	-0.237	3.744

<r²> (average value of r²) Å²

<r²>	83.780
(<r²>)^1/2	9.153

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

using model chemistry: wB97X-D/CEP-31G*

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: wB97X-D/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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