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/6-31G**

	hartrees
Energy at 0K	-638.243346
Energy at 298.15K	-638.248140
HF Energy	-638.243346
Nuclear repulsion energy	155.853342

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3036	2994	15.56
2	A'	2979	2938	24.89
3	A'	1483	1463	0.82
4	A'	1456	1436	4.13
5	A'	1382	1363	4.45
6	A'	1244	1227	12.56
7	A'	1057	1042	89.23
8	A'	1050	1036	14.46
9	A'	752	742	43.91
10	A'	371	366	1.68
11	A'	230	227	10.99
12	A"	3104	3062	9.13
13	A"	3032	2990	24.92
14	A"	1261	1244	0.03
15	A"	1183	1167	0.64
16	A"	1036	1022	2.69
17	A"	776	765	1.25
18	A"	128	126	7.92

Unscaled Zero Point Vibrational Energy (zpe) 12779.3 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12604.2 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 PBEPBE/6-31G**

A	B	C
0.99448	0.07843	0.07479

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	0.000
C2	1.006	-0.534	0.000
Cl3	-1.681	-0.049	0.000
F4	2.283	0.024	0.000
H5	0.116	1.236	0.897
H6	0.116	1.236	-0.897
H7	0.880	-1.163	0.899
H8	0.880	-1.163	-0.899

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5237	1.8059	2.3575	1.0994	1.0994	2.1748	2.1748
C2	1.5237		2.7306	1.3940	2.1743	2.1743	1.1047	1.1047
Cl3	1.8059	2.7306		3.9653	2.3844	2.3844	2.9342	2.9342
F4	2.3575	1.3940	3.9653		2.6399	2.6399	2.0466	2.0466
H5	1.0994	2.1743	2.3844	2.6399		1.7937	2.5179	3.0926
H6	1.0994	2.1743	2.3844	2.6399	1.7937		3.0926	2.5179
H7	2.1748	1.1047	2.9342	2.0466	2.5179	3.0926		1.7977
H8	2.1748	1.1047	2.9342	2.0466	3.0926	2.5179	1.7977

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	107.721	C1	C2	H7	110.656
C1	C2	H8	110.656	C2	C1	Cl3	109.898
C2	C1	H5	110.937	C2	C1	H6	110.937
Cl3	C1	H5	107.820	Cl3	C1	H6	107.820
F4	C2	H7	109.438	F4	C2	H8	109.438
H5	C1	H6	109.324	H7	C2	H8	108.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.372
2	C	0.091
3	Cl	-0.064
4	F	-0.279
5	H	0.184
6	H	0.184
7	H	0.128
8	H	0.128

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

	x	y	z	Total
	0.441	0.132	0.000	0.460
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.444	-0.511	0.000
y	-0.511	-28.759	0.000
z	0.000	0.000	-29.423

Traceless
	x	y	z
x	-7.353	-0.511	0.000
y	-0.511	4.175	0.000
z	0.000	0.000	3.178

Polar
3z²-r²	6.357
x²-y²	-7.685
xy	-0.511
xz	0.000
yz	0.000

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

	x	y	z
x	6.258	0.334	0.000
y	0.334	4.357	0.000
z	0.000	0.000	4.003

<r²> (average value of r²) Å²

<r²>	135.303
(<r²>)^1/2	11.632

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-638.243025
Energy at 298.15K	-638.247929
HF Energy	-638.243025
Nuclear repulsion energy	159.849106

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3051	6.58
2	A	3028	2986	23.68
3	A	3013	2971	16.91
4	A	2950	2909	33.24
5	A	1463	1443	3.31
6	A	1426	1406	9.81
7	A	1386	1367	15.10
8	A	1295	1277	30.38
9	A	1238	1221	0.94
10	A	1191	1175	3.68
11	A	1093	1078	63.15
12	A	1040	1026	15.11
13	A	946	933	6.98
14	A	837	826	5.56
15	A	663	654	29.52
16	A	452	445	11.62
17	A	279	275	0.94
18	A	129	127	1.54

Unscaled Zero Point Vibrational Energy (zpe) 12760.1 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12585.3 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/6-31G**

A	B	C
0.44599	0.10779	0.09405

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.851	-0.293
C2	1.217	0.415	0.355
Cl3	-1.443	-0.286	0.065
F4	1.670	-0.773	-0.200
H5	-0.378	1.844	0.080
H6	0.024	0.889	-1.386
H7	1.972	1.207	0.178
H8	1.088	0.282	1.444

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5159	1.8078	2.3911	1.1009	1.0998	2.1383	2.1705
C2	1.5159		2.7655	1.3872	2.1585	2.1627	1.1088	1.1051
Cl3	1.8078	2.7655		3.1617	2.3812	2.3747	3.7287	2.9377
F4	2.3911	1.3872	3.1617		3.3345	2.6226	2.0388	2.0382
H5	1.1009	2.1585	2.3812	3.3345		1.7952	2.4363	2.5396
H6	1.0998	2.1627	2.3747	2.6226	1.7952		2.5185	3.0842
H7	2.1383	1.1088	3.7287	2.0388	2.4363	2.5185		1.8000
H8	2.1705	1.1051	2.9377	2.0382	2.5396	3.0842	1.8000

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	110.826	C1	C2	H7	108.109
C1	C2	H8	110.838	C2	C1	Cl3	112.328
C2	C1	H5	110.140	C2	C1	H6	110.541
Cl3	C1	H5	107.396	Cl3	C1	H6	106.989
F4	C2	H7	109.025	F4	C2	H8	109.208
H5	C1	H6	109.324	H7	C2	H8	108.787

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.364
2	C	0.092
3	Cl	-0.060
4	F	-0.270
5	H	0.170
6	H	0.185
7	H	0.117
8	H	0.130

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

	x	y	z	Total
	1.024	2.453	0.186	2.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.747	1.949	0.838
y	1.949	-29.114	-0.398
z	0.838	-0.398	-29.270

Traceless
	x	y	z
x	-3.555	1.949	0.838
y	1.949	1.894	-0.398
z	0.838	-0.398	1.661

Polar
3z²-r²	3.321
x²-y²	-3.633
xy	1.949
xz	0.838
yz	-0.398

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

	x	y	z
x	5.831	0.890	-0.079
y	0.890	4.765	-0.140
z	-0.079	-0.140	4.122

<r²> (average value of r²) Å²

<r²>	117.211
(<r²>)^1/2	10.826

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

using model chemistry: PBEPBE/6-31G**

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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