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/6-311G*

	hartrees
Energy at 0K	-638.399204
Energy at 298.15K	-638.404103
HF Energy	-638.399204
Nuclear repulsion energy	157.315203

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2993	21.51
2	A'	3084	2959	22.21
3	A'	1531	1469	2.18
4	A'	1504	1443	5.33
5	A'	1439	1381	4.17
6	A'	1307	1255	13.51
7	A'	1097	1053	21.01
8	A'	1080	1036	106.93
9	A'	790	758	48.57
10	A'	387	371	2.61
11	A'	241	232	12.06
12	A"	3187	3058	14.60
13	A"	3139	3012	19.17
14	A"	1320	1266	0.23
15	A"	1237	1187	0.74
16	A"	1083	1039	4.98
17	A"	802	770	1.19
18	A"	134	129	10.00

Unscaled Zero Point Vibrational Energy (zpe) 13239.7 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 12704.8 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/6-311G*

A	B	C
1.01205	0.07992	0.07621

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	0.000
C2	0.992	-0.530	0.000
Cl3	-1.665	-0.044	0.000
F4	2.263	0.013	0.000
H5	0.116	1.227	0.889
H6	0.116	1.227	-0.889
H7	0.878	-1.151	0.892
H8	0.878	-1.151	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5097	1.7882	2.3403	1.0891	1.0891	2.1592	2.1592
C2	1.5097		2.7007	1.3827	2.1551	2.1551	1.0929	1.0929
Cl3	1.7882	2.7007		3.9287	2.3614	2.3614	2.9136	2.9136
F4	2.3403	1.3827	3.9287		2.6223	2.6223	2.0171	2.0171
H5	1.0891	2.1551	2.3614	2.6223		1.7774	2.4972	3.0672
H6	1.0891	2.1551	2.3614	2.6223	1.7774		3.0672	2.4972
H7	2.1592	1.0929	2.9136	2.0171	2.4972	3.0672		1.7845
H8	2.1592	1.0929	2.9136	2.0171	3.0672	2.4972	1.7845

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	107.943	C1	C2	H7	111.110
C1	C2	H8	111.110	C2	C1	Cl3	109.667
C2	C1	H5	111.015	C2	C1	H6	111.015
Cl3	C1	H5	107.829	Cl3	C1	H6	107.829
F4	C2	H7	108.569	F4	C2	H8	108.569
H5	C1	H6	109.378	H7	C2	H8	109.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.566
2	C	-0.103
3	Cl	-0.080
4	F	-0.263
5	H	0.282
6	H	0.282
7	H	0.224
8	H	0.224

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

	x	y	z	Total
	0.249	0.044	0.000	0.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.972	-0.570	0.000
y	-0.570	-29.192	0.000
z	0.000	0.000	-29.727

Traceless
	x	y	z
x	-8.512	-0.570	0.000
y	-0.570	4.658	0.000
z	0.000	0.000	3.855

Polar
3z²-r²	7.709
x²-y²	-8.780
xy	-0.570
xz	0.000
yz	0.000

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

	x	y	z
x	6.274	0.398	0.000
y	0.398	4.349	0.000
z	0.000	0.000	3.834

<r²> (average value of r²) Å²

<r²>	133.644
(<r²>)^1/2	11.560

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-638.398666
Energy at 298.15K	-638.403675
HF Energy	-638.398666
Nuclear repulsion energy	161.188300

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3046	9.30
2	A	3124	2997	33.03
3	A	3108	2982	11.55
4	A	3058	2934	31.75
5	A	1512	1451	3.70
6	A	1475	1415	12.29
7	A	1443	1385	13.01
8	A	1356	1301	33.30
9	A	1295	1243	0.56
10	A	1241	1191	1.87
11	A	1130	1084	67.53
12	A	1082	1038	31.87
13	A	987	947	7.85
14	A	867	832	8.95
15	A	692	664	33.45
16	A	469	450	12.78
17	A	290	278	1.08
18	A	135	130	2.14

Unscaled Zero Point Vibrational Energy (zpe) 13219.0 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 12684.9 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 HSEh1PBE/6-311G*

A	B	C
0.45915	0.10870	0.09534

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	0.836	-0.294
C2	1.199	0.409	0.361
Cl3	-1.435	-0.283	0.064
F4	1.671	-0.754	-0.202
H5	-0.379	1.823	0.065
H6	0.029	0.865	-1.377
H7	1.952	1.192	0.206
H8	1.063	0.245	1.433

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5024	1.7902	2.3705	1.0907	1.0897	2.1261	2.1559
C2	1.5024		2.7399	1.3762	2.1392	2.1437	1.0965	1.0934
Cl3	1.7902	2.7399		3.1532	2.3563	2.3533	3.6966	2.8973
F4	2.3705	1.3762	3.1532		3.3041	2.5879	2.0084	2.0101
H5	1.0907	2.1392	2.3563	3.3041		1.7788	2.4182	2.5385
H6	1.0897	2.1437	2.3533	2.5879	1.7788		2.5115	3.0577
H7	2.1261	1.0965	3.6966	2.0084	2.4182	2.5115		1.7867
H8	2.1559	1.0934	2.8973	2.0101	2.5385	3.0577	1.7867

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	110.795	C1	C2	H7	108.777
C1	C2	H8	111.332	C2	C1	Cl3	112.343
C2	C1	H5	110.154	C2	C1	H6	110.575
Cl3	C1	H5	107.244	Cl3	C1	H6	107.072
F4	C2	H7	108.095	F4	C2	H8	108.425
H5	C1	H6	109.327	H7	C2	H8	109.353

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.559
2	C	-0.106
3	Cl	-0.075
4	F	-0.253
5	H	0.269
6	H	0.282
7	H	0.213
8	H	0.230

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

	x	y	z	Total
	0.972	2.711	0.306	2.896
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.641	2.355	0.954
y	2.355	-29.663	-0.477
z	0.954	-0.477	-29.661

Traceless
	x	y	z
x	-3.980	2.355	0.954
y	2.355	1.988	-0.477
z	0.954	-0.477	1.991

Polar
3z²-r²	3.982
x²-y²	-3.979
xy	2.355
xz	0.954
yz	-0.477

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

	x	y	z
x	5.805	0.996	-0.082
y	0.996	4.722	-0.205
z	-0.082	-0.205	4.033

<r²> (average value of r²) Å²

<r²>	116.224
(<r²>)^1/2	10.781

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

using model chemistry: HSEh1PBE/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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