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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-638.269900
Energy at 298.15K	-638.274670
HF Energy	-638.269900
Nuclear repulsion energy	155.668329

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3017	2999	15.30
2	A'	2967	2950	24.01
3	A'	1437	1428	0.67
4	A'	1418	1410	3.35
5	A'	1348	1340	4.43
6	A'	1207	1200	9.84
7	A'	1055	1049	10.47
8	A'	1032	1026	101.91
9	A'	751	746	41.39
10	A'	370	367	1.80
11	A'	228	226	10.34
12	A"	3087	3069	9.07
13	A"	3022	3005	22.16
14	A"	1238	1231	0.00
15	A"	1156	1149	0.82
16	A"	1004	998	2.21
17	A"	770	765	1.25
18	A"	123	122	7.85

Unscaled Zero Point Vibrational Energy (zpe) 12613.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12540.1 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 PBEPBE/cc-pVDZ

A	B	C
0.98985	0.07835	0.07472

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	1.002	-0.532	0.000
Cl3	-1.681	-0.048	0.000
F4	2.287	0.018	0.000
H5	0.114	1.243	0.903
H6	0.114	1.243	-0.903
H7	0.876	-1.165	0.905
H8	0.876	-1.165	-0.905

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5218	1.8063	2.3631	1.1066	1.1066	2.1793	2.1793
C2	1.5218		2.7265	1.3972	2.1804	2.1804	1.1114	1.1114
Cl3	1.8063	2.7265		3.9683	2.3884	2.3884	2.9337	2.9337
F4	2.3631	1.3972	3.9683		2.6528	2.6528	2.0510	2.0510
H5	1.1066	2.1804	2.3884	2.6528		1.8052	2.5261	3.1060
H6	1.1066	2.1804	2.3884	2.6528	1.8052		3.1060	2.5261
H7	2.1793	1.1114	2.9337	2.0510	2.5261	3.1060		1.8093
H8	2.1793	1.1114	2.9337	2.0510	3.1060	2.5261	1.8093

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	108.035	C1	C2	H7	110.744
C1	C2	H8	110.744	C2	C1	Cl3	109.722
C2	C1	H5	111.126	C2	C1	H6	111.126
Cl3	C1	H5	107.721	Cl3	C1	H6	107.721
F4	C2	H7	109.159	F4	C2	H8	109.159
H5	C1	H6	109.303	H7	C2	H8	108.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	0.197
3	Cl	-0.122
4	F	-0.212
5	H	0.088
6	H	0.088
7	H	0.042
8	H	0.042

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

	x	y	z	Total
	0.246	0.086	0.000	0.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.397	-0.435	0.000
y	-0.435	-28.884	0.000
z	0.000	0.000	-29.467

Traceless
	x	y	z
x	-7.222	-0.435	0.000
y	-0.435	4.048	0.000
z	0.000	0.000	3.174

Polar
3z²-r²	6.348
x²-y²	-7.514
xy	-0.435
xz	0.000
yz	0.000

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

	x	y	z
x	6.314	0.327	0.000
y	0.327	4.497	0.000
z	0.000	0.000	4.005

<r²> (average value of r²) Å²

<r²>	135.486
(<r²>)^1/2	11.640

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-638.269421
Energy at 298.15K	-638.274302
HF Energy	-638.269421
Nuclear repulsion energy	159.449498

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3059	5.90
2	A	3012	2994	28.94
3	A	3001	2984	10.14
4	A	2939	2922	32.33
5	A	1414	1406	3.69
6	A	1383	1375	10.66
7	A	1360	1352	12.88
8	A	1265	1257	27.89
9	A	1214	1207	1.97
10	A	1165	1158	4.66
11	A	1082	1076	61.93
12	A	1015	1009	20.76
13	A	937	932	8.53
14	A	824	819	7.13
15	A	661	657	29.37
16	A	447	445	11.09
17	A	277	276	1.00
18	A	124	124	1.52

Unscaled Zero Point Vibrational Energy (zpe) 12597.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12524.7 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 PBEPBE/cc-pVDZ

A	B	C
0.44863	0.10655	0.09334

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	0.844	-0.295
C2	1.211	0.414	0.359
Cl3	-1.450	-0.286	0.065
F4	1.688	-0.765	-0.201
H5	-0.382	1.846	0.072
H6	0.026	0.876	-1.397
H7	1.968	1.217	0.199
H8	1.073	0.264	1.452

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5140	1.8092	2.3964	1.1079	1.1071	2.1436	2.1751
C2	1.5140		2.7675	1.3899	2.1614	2.1685	1.1155	1.1120
Cl3	1.8092	2.7675		3.1857	2.3850	2.3796	3.7366	2.9316
F4	2.3964	1.3899	3.1857		3.3438	2.6248	2.0420	2.0422
H5	1.1079	2.1614	2.3850	3.3438		1.8069	2.4358	2.5544
H6	1.1071	2.1685	2.3796	2.6248	1.8069		2.5368	3.0965
H7	2.1436	1.1155	3.7366	2.0420	2.4358	2.5368		1.8117
H8	2.1751	1.1120	2.9316	2.0422	2.5544	3.0965	1.8117

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	111.152	C1	C2	H7	108.267
C1	C2	H8	110.922	C2	C1	Cl3	112.470
C2	C1	H5	110.088	C2	C1	H6	110.697
Cl3	C1	H5	107.236	Cl3	C1	H6	106.887
F4	C2	H7	108.689	F4	C2	H8	108.912
H5	C1	H6	109.328	H7	C2	H8	108.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	0.202
3	Cl	-0.118
4	F	-0.204
5	H	0.078
6	H	0.090
7	H	0.033
8	H	0.042

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

	x	y	z	Total
	0.868	2.368	0.228	2.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.781	2.066	0.817
y	2.066	-29.221	-0.380
z	0.817	-0.380	-29.340

Traceless
	x	y	z
x	-3.501	2.066	0.817
y	2.066	1.839	-0.380
z	0.817	-0.380	1.661

Polar
3z²-r²	3.323
x²-y²	-3.560
xy	2.066
xz	0.817
yz	-0.380

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

	x	y	z
x	5.932	0.895	-0.034
y	0.895	4.836	-0.177
z	-0.034	-0.177	4.193

<r²> (average value of r²) Å²

<r²>	117.963
(<r²>)^1/2	10.861

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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