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 HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-638.356544
Energy at 298.15K	-638.361421
HF Energy	-638.356544
Nuclear repulsion energy	157.079316

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2993	14.64
2	A'	3071	2954	20.73
3	A'	1490	1433	1.13
4	A'	1471	1415	5.24
5	A'	1405	1351	5.09
6	A'	1258	1210	8.71
7	A'	1100	1058	45.09
8	A'	1085	1043	77.13
9	A'	792	762	43.99
10	A'	386	371	2.15
11	A'	239	230	11.00
12	A"	3185	3064	7.96
13	A"	3131	3012	18.78
14	A"	1286	1237	0.01
15	A"	1203	1157	1.33
16	A"	1045	1005	2.31
17	A"	793	763	1.12
18	A"	129	124	9.03

Unscaled Zero Point Vibrational Energy (zpe) 13088.8 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 12590.1 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 HSEh1PBE/cc-pVDZ

A	B	C
1.00490	0.07981	0.07610

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	0.000
C2	0.992	-0.530	0.000
Cl3	-1.665	-0.042	0.000
F4	2.266	0.008	0.000
H5	0.116	1.235	0.895
H6	0.116	1.235	-0.895
H7	0.867	-1.157	0.897
H8	0.867	-1.157	-0.897

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5118	1.7887	2.3441	1.0979	1.0979	2.1635	2.1635
C2	1.5118		2.7023	1.3822	2.1644	2.1644	1.1017	1.1017
Cl3	1.7887	2.7023		3.9313	2.3682	2.3682	2.9090	2.9090
F4	2.3441	1.3822	3.9313		2.6316	2.6316	2.0293	2.0293
H5	1.0979	2.1644	2.3682	2.6316		1.7908	2.5071	3.0820
H6	1.0979	2.1644	2.3682	2.6316	1.7908		3.0820	2.5071
H7	2.1635	1.1017	2.9090	2.0293	2.5071	3.0820		1.7944
H8	2.1635	1.1017	2.9090	2.0293	3.0820	2.5071	1.7944

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	108.112	C1	C2	H7	110.777
C1	C2	H8	110.777	C2	C1	Cl3	109.634
C2	C1	H5	111.072	C2	C1	H6	111.072
Cl3	C1	H5	107.837	Cl3	C1	H6	107.837
F4	C2	H7	109.045	F4	C2	H8	109.045
H5	C1	H6	109.278	H7	C2	H8	109.048

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	0.213
3	Cl	-0.131
4	F	-0.245
5	H	0.101
6	H	0.101
7	H	0.052
8	H	0.052

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

	x	y	z	Total
	0.190	0.068	0.000	0.202
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.844	-0.481	0.000
y	-0.481	-28.708	0.000
z	0.000	0.000	-29.299

Traceless
	x	y	z
x	-7.841	-0.481	0.000
y	-0.481	4.364	0.000
z	0.000	0.000	3.477

Polar
3z²-r²	6.954
x²-y²	-8.136
xy	-0.481
xz	0.000
yz	0.000

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

	x	y	z
x	6.012	0.351	0.000
y	0.351	4.330	0.000
z	0.000	0.000	3.873

<r²> (average value of r²) Å²

<r²>	133.426
(<r²>)^1/2	11.551

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-638.355919
Energy at 298.15K	-638.360903
HF Energy	-638.355919
Nuclear repulsion energy	160.999741

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3055	4.78
2	A	3117	2998	28.86
3	A	3103	2985	7.15
4	A	3048	2932	28.76
5	A	1470	1414	3.56
6	A	1438	1383	14.12
7	A	1414	1361	12.23
8	A	1316	1266	28.61
9	A	1264	1216	0.91
10	A	1212	1165	6.45
11	A	1135	1091	68.04
12	A	1058	1018	19.28
13	A	977	940	7.75
14	A	857	824	7.68
15	A	696	669	30.43
16	A	465	447	12.00
17	A	287	276	0.99
18	A	129	124	1.84

Unscaled Zero Point Vibrational Energy (zpe) 13080.2 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 12581.8 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 HSEh1PBE/cc-pVDZ

A	B	C
0.45498	0.10904	0.09541

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.840	-0.292
C2	1.203	0.410	0.357
Cl3	-1.433	-0.284	0.064
F4	1.665	-0.760	-0.201
H5	-0.380	1.833	0.075
H6	0.026	0.875	-1.385
H7	1.959	1.199	0.196
H8	1.067	0.258	1.440

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5046	1.7915	2.3729	1.0990	1.0985	2.1320	2.1601
C2	1.5046		2.7411	1.3760	2.1473	2.1527	1.1052	1.1022
Cl3	1.7915	2.7411		3.1455	2.3645	2.3600	3.7048	2.9042
F4	2.3729	1.3760	3.1455		3.3141	2.6001	2.0208	2.0214
H5	1.0990	2.1473	2.3645	3.3141		1.7926	2.4269	2.5377
H6	1.0985	2.1527	2.3600	2.6001	1.7926		2.5189	3.0730
H7	2.1320	1.1052	3.7048	2.0208	2.4269	2.5189		1.7970
H8	2.1601	1.1022	2.9042	2.0214	2.5377	3.0730	1.7970

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	110.844	C1	C2	H7	108.591
C1	C2	H8	110.974	C2	C1	Cl3	112.240
C2	C1	H5	110.152	C2	C1	H6	110.615
Cl3	C1	H5	107.343	Cl3	C1	H6	107.044
F4	C2	H7	108.573	F4	C2	H8	108.809
H5	C1	H6	109.323	H7	C2	H8	108.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	0.214
3	Cl	-0.125
4	F	-0.237
5	H	0.090
6	H	0.102
7	H	0.044
8	H	0.053

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

	x	y	z	Total
	0.877	2.525	0.269	2.686
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.821	2.209	0.895
y	2.209	-29.158	-0.418
z	0.895	-0.418	-29.187

Traceless
	x	y	z
x	-3.648	2.209	0.895
y	2.209	1.846	-0.418
z	0.895	-0.418	1.802

Polar
3z²-r²	3.605
x²-y²	-3.662
xy	2.209
xz	0.895
yz	-0.418

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

	x	y	z
x	5.643	0.882	-0.061
y	0.882	4.664	-0.181
z	-0.061	-0.181	4.044

<r²> (average value of r²) Å²

<r²>	115.871
(<r²>)^1/2	10.764

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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