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 PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-638.324684
Energy at 298.15K	-638.329563
HF Energy	-638.324684
Nuclear repulsion energy	157.146727

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2993	14.09
2	A'	3073	2955	20.37
3	A'	1490	1433	1.20
4	A'	1471	1414	5.43
5	A'	1406	1352	5.16
6	A'	1258	1210	8.28
7	A'	1103	1060	61.83
8	A'	1089	1047	60.25
9	A'	795	765	43.57
10	A'	386	371	2.15
11	A'	239	230	10.94
12	A"	3187	3064	7.35
13	A"	3133	3013	18.34
14	A"	1286	1237	0.01
15	A"	1204	1158	1.35
16	A"	1045	1005	2.29
17	A"	793	763	1.16
18	A"	128	124	9.01

Unscaled Zero Point Vibrational Energy (zpe) 13100.2 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 12595.9 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 PBE1PBE/cc-pVDZ

A	B	C
1.00546	0.07988	0.07617

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	0.000
C2	0.992	-0.531	0.000
Cl3	-1.665	-0.040	0.000
F4	2.264	0.006	0.000
H5	0.117	1.235	0.895
H6	0.117	1.235	-0.895
H7	0.866	-1.158	0.897
H8	0.866	-1.158	-0.897

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5119	1.7873	2.3436	1.0980	1.0980	2.1635	2.1635
C2	1.5119		2.7017	1.3809	2.1643	2.1643	1.1018	1.1018
Cl3	1.7873	2.7017		3.9293	2.3670	2.3670	2.9084	2.9084
F4	2.3436	1.3809	3.9293		2.6310	2.6310	2.0283	2.0283
H5	1.0980	2.1643	2.3670	2.6310		1.7908	2.5070	3.0820
H6	1.0980	2.1643	2.3670	2.6310	1.7908		3.0820	2.5070
H7	2.1635	1.1018	2.9084	2.0283	2.5070	3.0820		1.7944
H8	2.1635	1.1018	2.9084	2.0283	3.0820	2.5070	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	108.137	C1	C2	H7	110.760
C1	C2	H8	110.760	C2	C1	Cl3	109.663
C2	C1	H5	111.054	C2	C1	H6	111.054
Cl3	C1	H5	107.846	Cl3	C1	H6	107.846
F4	C2	H7	109.054	F4	C2	H8	109.054
H5	C1	H6	109.269	H7	C2	H8	109.038

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.145
2	C	0.213
3	Cl	-0.131
4	F	-0.245
5	H	0.102
6	H	0.102
7	H	0.053
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
	0.197	0.070	0.000	0.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.839	-0.472	0.000
y	-0.472	-28.704	0.000
z	0.000	0.000	-29.293

Traceless
	x	y	z
x	-7.841	-0.472	0.000
y	-0.472	4.362	0.000
z	0.000	0.000	3.479

Polar
3z²-r²	6.957
x²-y²	-8.135
xy	-0.472
xz	0.000
yz	0.000

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

	x	y	z
x	5.998	0.348	0.000
y	0.348	4.321	0.000
z	0.000	0.000	3.866

<r²> (average value of r²) Å²

<r²>	133.330
(<r²>)^1/2	11.547

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-638.324074
Energy at 298.15K	-638.329060
HF Energy	-638.324074
Nuclear repulsion energy	161.063734

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3055	4.35
2	A	3119	2999	27.51
3	A	3104	2985	7.40
4	A	3050	2933	27.98
5	A	1470	1414	3.75
6	A	1437	1382	14.69
7	A	1415	1361	11.88
8	A	1317	1266	28.25
9	A	1265	1217	0.90
10	A	1213	1166	7.08
11	A	1138	1095	68.82
12	A	1059	1018	18.14
13	A	979	941	7.69
14	A	857	824	7.38
15	A	698	671	30.11
16	A	465	447	11.87
17	A	286	275	0.98
18	A	129	124	1.84

Unscaled Zero Point Vibrational Energy (zpe) 13090.2 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 12586.2 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 PBE1PBE/cc-pVDZ

A	B	C
0.45553	0.10911	0.09547

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

Geometric Data calculated at PBE1PBE/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	0.409	0.356
Cl3	-1.433	-0.284	0.064
F4	1.664	-0.760	-0.201
H5	-0.380	1.833	0.076
H6	0.025	0.875	-1.384
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		1.5048	1.7901	2.3723	1.0990	1.0985	2.1319	2.1601
C2	1.5048		2.7403	1.3748	2.1472	2.1527	1.1052	1.1022
Cl3	1.7901	2.7403		3.1445	2.3635	2.3589	3.7036	2.9040
F4	2.3723	1.3748	3.1445		3.3132	2.6001	2.0199	2.0206
H5	1.0990	2.1472	2.3635	3.3132		1.7925	2.4265	2.5372
H6	1.0985	2.1527	2.3589	2.6001	1.7925		2.5183	3.0729
H7	2.1319	1.1052	3.7036	2.0199	2.4265	2.5183		1.7970
H8	2.1601	1.1022	2.9040	2.0206	2.5372	3.0729	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	110.865	C1	C2	H7	108.570
C1	C2	H8	110.960	C2	C1	Cl3	112.259
C2	C1	H5	110.135	C2	C1	H6	110.600
Cl3	C1	H5	107.359	Cl3	C1	H6	107.054
F4	C2	H7	108.588	F4	C2	H8	108.818
H5	C1	H6	109.312	H7	C2	H8	108.989

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.145
2	C	0.214
3	Cl	-0.125
4	F	-0.237
5	H	0.091
6	H	0.103
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
	0.882	2.524	0.268	2.687
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.821	2.201	0.893
y	2.201	-29.152	-0.417
z	0.893	-0.417	-29.182

Traceless
	x	y	z
x	-3.654	2.201	0.893
y	2.201	1.849	-0.417
z	0.893	-0.417	1.805

Polar
3z²-r²	3.610
x²-y²	-3.669
xy	2.201
xz	0.893
yz	-0.417

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

	x	y	z
x	5.629	0.879	-0.061
y	0.879	4.654	-0.181
z	-0.061	-0.181	4.035

<r²> (average value of r²) Å²

<r²>	115.805
(<r²>)^1/2	10.761

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

using model chemistry: PBE1PBE/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: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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