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/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.377371
Energy at 298.15K	-638.382240
HF Energy	-638.377371
Nuclear repulsion energy	156.895469

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	2997	15.15
2	A'	3086	2969	15.27
3	A'	1486	1430	2.73
4	A'	1466	1410	6.04
5	A'	1390	1338	2.28
6	A'	1255	1208	4.80
7	A'	1100	1059	19.49
8	A'	1051	1011	117.62
9	A'	787	757	42.61
10	A'	386	371	2.48
11	A'	242	233	11.35
12	A"	3191	3070	5.80
13	A"	3148	3029	10.33
14	A"	1283	1235	0.00
15	A"	1199	1154	1.10
16	A"	1046	1007	1.21
17	A"	787	757	0.95
18	A"	124	120	9.67

Unscaled Zero Point Vibrational Energy (zpe) 13070.9 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 12576.8 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/aug-cc-pVDZ

A	B	C
0.99741	0.07977	0.07603

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	0.982	-0.529	0.000
Cl3	-1.664	-0.044	0.000
F4	2.271	0.003	0.000
H5	0.111	1.239	0.897
H6	0.111	1.239	-0.897
H7	0.868	-1.150	0.898
H8	0.868	-1.150	-0.898

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5113	1.7921	2.3536	1.0949	1.0949	2.1667	2.1667
C2	1.5113		2.6900	1.3944	2.1645	2.1645	1.0980	1.0980
Cl3	1.7921	2.6900		3.9356	2.3671	2.3671	2.9056	2.9056
F4	2.3536	1.3944	3.9356		2.6450	2.6450	2.0257	2.0257
H5	1.0949	2.1645	2.3671	2.6450		1.7932	2.5058	3.0822
H6	1.0949	2.1645	2.3671	2.6450	1.7932		3.0822	2.5058
H7	2.1667	1.0980	2.9056	2.0257	2.5058	3.0822		1.7962
H8	2.1667	1.0980	2.9056	2.0257	3.0822	2.5058	1.7962

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	108.120	C1	C2	H7	111.283
C1	C2	H8	111.283	C2	C1	Cl3	108.745
C2	C1	H5	111.304	C2	C1	H6	111.304
Cl3	C1	H5	107.696	Cl3	C1	H6	107.696
F4	C2	H7	108.140	F4	C2	H8	108.140
H5	C1	H6	109.952	H7	C2	H8	109.756

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.032
2	C	1.037
3	Cl	-0.081
4	F	-0.444
5	H	-0.047
6	H	-0.047
7	H	-0.194
8	H	-0.194

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

	x	y	z	Total
	0.016	0.077	0.000	0.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.023	-0.698	0.000
y	-0.698	-29.113	0.000
z	0.000	0.000	-29.709

Traceless
	x	y	z
x	-8.612	-0.698	0.000
y	-0.698	4.753	0.000
z	0.000	0.000	3.860

Polar
3z²-r²	7.719
x²-y²	-8.910
xy	-0.698
xz	0.000
yz	0.000

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

	x	y	z
x	7.547	0.246	0.000
y	0.246	5.737	0.000
z	0.000	0.000	5.290

<r²> (average value of r²) Å²

<r²>	133.939
(<r²>)^1/2	11.573

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.376729
Energy at 298.15K	-638.381706
HF Energy	-638.376729
Nuclear repulsion energy	160.628147

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3057	3.55
2	A	3132	3013	16.42
3	A	3104	2987	12.78
4	A	3061	2945	24.94
5	A	1466	1410	4.61
6	A	1433	1379	12.63
7	A	1399	1346	6.80
8	A	1309	1260	26.09
9	A	1262	1214	0.39
10	A	1205	1160	4.96
11	A	1118	1076	59.59
12	A	1050	1011	30.76
13	A	975	939	10.09
14	A	849	817	10.07
15	A	693	667	29.15
16	A	463	445	12.58
17	A	286	275	1.08
18	A	127	122	2.03

Unscaled Zero Point Vibrational Energy (zpe) 13054.4 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 12560.9 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/aug-cc-pVDZ

A	B	C
0.45661	0.10786	0.09474

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.835	-0.299
C2	1.194	0.414	0.366
Cl3	-1.439	-0.285	0.064
F4	1.685	-0.753	-0.203
H5	-0.381	1.827	0.065
H6	0.028	0.861	-1.388
H7	1.952	1.200	0.220
H8	1.051	0.234	1.440

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5036	1.7931	2.3810	1.0967	1.0955	2.1353	2.1634
C2	1.5036		2.7410	1.3877	2.1377	2.1535	1.1017	1.0986
Cl3	1.7931	2.7410		3.1695	2.3617	2.3611	3.7052	2.8914
F4	2.3810	1.3877	3.1695		3.3160	2.5990	2.0165	2.0186
H5	1.0967	2.1377	2.3617	3.3160		1.7924	2.4211	2.5455
H6	1.0955	2.1535	2.3611	2.5990	1.7924		2.5307	3.0723
H7	2.1353	1.1017	3.7052	2.0165	2.4211	2.5307		1.7985
H8	2.1634	1.0986	2.8914	2.0186	2.5455	3.0723	1.7985

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	110.815	C1	C2	H7	109.116
C1	C2	H8	111.532	C2	C1	Cl3	112.196
C2	C1	H5	109.600	C2	C1	H6	110.924
Cl3	C1	H5	107.153	Cl3	C1	H6	107.163
F4	C2	H7	107.643	F4	C2	H8	108.002
H5	C1	H6	109.697	H7	C2	H8	109.647

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.035
2	C	0.991
3	Cl	-0.079
4	F	-0.432
5	H	-0.024
6	H	-0.041
7	H	-0.200
8	H	-0.180

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

	x	y	z	Total
	0.807	2.668	0.307	2.804
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.631	2.498	1.092
y	2.498	-29.725	-0.572
z	1.092	-0.572	-29.649

Traceless
	x	y	z
x	-3.944	2.498	1.092
y	2.498	1.915	-0.572
z	1.092	-0.572	2.029

Polar
3z²-r²	4.058
x²-y²	-3.906
xy	2.498
xz	1.092
yz	-0.572

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

	x	y	z
x	7.103	0.636	-0.025
y	0.636	6.066	-0.085
z	-0.025	-0.085	5.491

<r²> (average value of r²) Å²

<r²>	116.867
(<r²>)^1/2	10.811

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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