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/6-31G**

	hartrees
Energy at 0K	-638.329630
Energy at 298.15K	-638.334527
HF Energy	-638.329630
Nuclear repulsion energy	157.272574

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	2984	15.39
2	A'	3079	2938	22.11
3	A'	1533	1463	1.16
4	A'	1504	1435	5.92
5	A'	1436	1371	4.98
6	A'	1293	1234	11.39
7	A'	1112	1061	108.35
8	A'	1093	1043	3.20
9	A'	796	759	45.87
10	A'	387	370	2.01
11	A'	242	231	11.62
12	A"	3198	3051	8.22
13	A"	3136	2993	22.32
14	A"	1308	1248	0.00
15	A"	1229	1173	1.04
16	A"	1076	1027	2.78
17	A"	799	763	1.04
18	A"	134	128	9.03

Unscaled Zero Point Vibrational Energy (zpe) 13240.1 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 12635.0 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/6-31G**

A	B	C
1.00976	0.07990	0.07618

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	0.000
C2	0.995	-0.533	0.000
Cl3	-1.665	-0.041	0.000
F4	2.263	0.011	0.000
H5	0.120	1.228	0.890
H6	0.120	1.228	-0.890
H7	0.869	-1.157	0.892
H8	0.869	-1.157	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5137	1.7871	2.3398	1.0909	1.0909	2.1596	2.1596
C2	1.5137		2.7053	1.3799	2.1581	2.1581	1.0952	1.0952
Cl3	1.7871	2.7053		3.9283	2.3637	2.3637	2.9094	2.9094
F4	2.3398	1.3799	3.9283		2.6194	2.6194	2.0252	2.0252
H5	1.0909	2.1581	2.3637	2.6194		1.7792	2.4994	3.0691
H6	1.0909	2.1581	2.3637	2.6194	1.7792		3.0691	2.4994
H7	2.1596	1.0952	2.9094	2.0252	2.4994	3.0691		1.7831
H8	2.1596	1.0952	2.9094	2.0252	3.0691	2.4994	1.7831

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	107.835	C1	C2	H7	110.722
C1	C2	H8	110.722	C2	C1	Cl3	109.812
C2	C1	H5	110.858	C2	C1	H6	110.858
Cl3	C1	H5	107.977	Cl3	C1	H6	107.977
F4	C2	H7	109.274	F4	C2	H8	109.274
H5	C1	H6	109.270	H7	C2	H8	108.985

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.394
2	C	0.105
3	Cl	-0.064
4	F	-0.314
5	H	0.195
6	H	0.195
7	H	0.138
8	H	0.138

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

	x	y	z	Total
	0.352	0.106	0.000	0.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.834	-0.533	0.000
y	-0.533	-28.632	0.000
z	0.000	0.000	-29.307

Traceless
	x	y	z
x	-7.865	-0.533	0.000
y	-0.533	4.439	0.000
z	0.000	0.000	3.426

Polar
3z²-r²	6.852
x²-y²	-8.203
xy	-0.533
xz	0.000
yz	0.000

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

	x	y	z
x	5.949	0.345	0.000
y	0.345	4.224	0.000
z	0.000	0.000	3.906

<r²> (average value of r²) Å²

<r²>	133.243
(<r²>)^1/2	11.543

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-638.329140
Energy at 298.15K	-638.334145
HF Energy	-638.329140
Nuclear repulsion energy	161.370438

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3041	5.62
2	A	3123	2980	32.75
3	A	3113	2971	5.84
4	A	3054	2914	30.73
5	A	1515	1446	2.97
6	A	1476	1408	11.70
7	A	1440	1374	15.58
8	A	1346	1285	29.98
9	A	1286	1227	0.42
10	A	1237	1180	5.06
11	A	1146	1093	67.99
12	A	1082	1033	13.87
13	A	987	942	6.16
14	A	870	830	6.14
15	A	699	668	30.44
16	A	469	448	12.49
17	A	288	275	0.91
18	A	134	128	1.87

Unscaled Zero Point Vibrational Energy (zpe) 13225.4 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 12621.0 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/6-31G**

A	B	C
0.45343	0.11006	0.09601

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.844	-0.290
C2	1.206	0.411	0.354
Cl3	-1.428	-0.283	0.065
F4	1.650	-0.766	-0.200
H5	-0.377	1.830	0.078
H6	0.025	0.883	-1.376
H7	1.960	1.191	0.181
H8	1.078	0.273	1.433

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5066	1.7888	2.3687	1.0922	1.0914	2.1275	2.1561
C2	1.5066		2.7391	1.3740	2.1441	2.1466	1.0987	1.0956
Cl3	1.7888	2.7391		3.1267	2.3599	2.3547	3.6967	2.9082
F4	2.3687	1.3740	3.1267		3.3054	2.5963	2.0177	2.0177
H5	1.0922	2.1441	2.3599	3.3054		1.7809	2.4254	2.5256
H6	1.0914	2.1466	2.3547	2.5963	1.7809		2.5028	3.0607
H7	2.1275	1.0987	3.6967	2.0177	2.4254	2.5028		1.7858
H8	2.1561	1.0956	2.9082	2.0177	2.5256	3.0607	1.7858

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	110.548	C1	C2	H7	108.476
C1	C2	H8	110.914	C2	C1	Cl3	112.156
C2	C1	H5	110.163	C2	C1	H6	110.410
Cl3	C1	H5	107.523	Cl3	C1	H6	107.187
F4	C2	H7	108.858	F4	C2	H8	109.060
H5	C1	H6	109.293	H7	C2	H8	108.943

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.386
2	C	0.103
3	Cl	-0.058
4	F	-0.304
5	H	0.181
6	H	0.197
7	H	0.128
8	H	0.140

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

	x	y	z	Total
	1.003	2.580	0.229	2.778
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.797	2.086	0.910
y	2.086	-29.084	-0.423
z	0.910	-0.423	-29.162

Traceless
	x	y	z
x	-3.673	2.086	0.910
y	2.086	1.895	-0.423
z	0.910	-0.423	1.778

Polar
3z²-r²	3.556
x²-y²	-3.712
xy	2.086
xz	0.910
yz	-0.423

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

	x	y	z
x	5.562	0.873	-0.100
y	0.873	4.611	-0.147
z	-0.100	-0.147	4.010

<r²> (average value of r²) Å²

<r²>	115.255
(<r²>)^1/2	10.736

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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