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 B3LYP/CEP-31G*

	hartrees
Energy at 0K	-52.819774
Energy at 298.15K	-52.824569
HF Energy	-52.819774
Nuclear repulsion energy	67.162144

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3007	28.08
2	A'	3082	2976	27.17
3	A'	1511	1459	1.26
4	A'	1491	1440	5.83
5	A'	1414	1365	5.10
6	A'	1275	1232	17.05
7	A'	1066	1029	12.56
8	A'	1037	1001	124.11
9	A'	752	726	51.77
10	A'	370	357	2.74
11	A'	233	225	13.28
12	A"	3187	3077	27.02
13	A"	3141	3033	24.22
14	A"	1279	1235	0.01
15	A"	1205	1163	1.24
16	A"	1046	1010	2.86
17	A"	786	759	1.92
18	A"	126	122	11.23

Unscaled Zero Point Vibrational Energy (zpe) 13056.1 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12608.3 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 B3LYP/CEP-31G*

A	B	C
0.97127	0.07739	0.07374

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.630	0.000
C2	1.008	-0.533	0.000
Cl3	-1.692	-0.059	0.000
F4	2.300	0.026	0.000
H5	0.105	1.250	0.900
H6	0.105	1.250	-0.900
H7	0.901	-1.155	0.904
H8	0.901	-1.155	-0.904

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5389	1.8270	2.3780	1.0986	1.0986	2.1944	2.1944
C2	1.5389		2.7417	1.4075	2.1921	2.1921	1.1026	1.1026
Cl3	1.8270	2.7417		3.9932	2.3994	2.3994	2.9569	2.9569
F4	2.3780	1.4075	3.9932		2.6694	2.6694	2.0421	2.0421
H5	1.0986	2.1921	2.3994	2.6694		1.8008	2.5339	3.1105
H6	1.0986	2.1921	2.3994	2.6694	1.8008		3.1105	2.5339
H7	2.1944	1.1026	2.9569	2.0421	2.5339	3.1105		1.8071
H8	2.1944	1.1026	2.9569	2.0421	3.1105	2.5339	1.8071

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	107.537	C1	C2	H7	111.282
C1	C2	H8	111.282	C2	C1	Cl3	108.782
C2	C1	H5	111.333	C2	C1	H6	111.333
Cl3	C1	H5	107.572	Cl3	C1	H6	107.572
F4	C2	H7	108.273	F4	C2	H8	108.273
H5	C1	H6	110.090	H7	C2	H8	110.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.241
2	C	-0.131
3	Cl	-0.162
4	F	-0.221
5	H	0.201
6	H	0.201
7	H	0.177
8	H	0.177

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

	x	y	z	Total
	0.111	0.012	0.000	0.112
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.664	-0.594	0.000
y	-0.594	-27.914	0.000
z	0.000	0.000	-28.541

Traceless
	x	y	z
x	-9.436	-0.594	0.000
y	-0.594	5.188	0.000
z	0.000	0.000	4.248

Polar
3z²-r²	8.496
x²-y²	-9.749
xy	-0.594
xz	0.000
yz	0.000

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

	x	y	z
x	6.426	0.481	0.000
y	0.481	4.196	0.000
z	0.000	0.000	3.528

<r²> (average value of r²) Å²

<r²>	94.188
(<r²>)^1/2	9.705

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-52.818243
Energy at 298.15K	-52.823139
HF Energy	-52.818243
Nuclear repulsion energy	68.180858

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3060	20.10
2	A	3119	3012	37.17
3	A	3099	2992	25.45
4	A	3046	2942	45.99
5	A	1494	1443	2.26
6	A	1462	1412	12.20
7	A	1420	1371	15.25
8	A	1324	1279	38.95
9	A	1260	1217	0.39
10	A	1203	1162	3.38
11	A	1096	1059	64.15
12	A	1049	1013	36.55
13	A	960	927	8.07
14	A	843	815	9.71
15	A	663	640	34.09
16	A	450	434	12.80
17	A	276	267	1.19
18	A	125	121	2.51

Unscaled Zero Point Vibrational Energy (zpe) 13028.4 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12581.5 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 B3LYP/CEP-31G*

A	B	C
0.44670	0.10420	0.09173

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	0.849	-0.304
C2	1.218	0.412	0.375
Cl3	-1.465	-0.287	0.065
F4	1.712	-0.759	-0.209
H5	-0.382	1.844	0.063
H6	0.032	0.872	-1.397
H7	1.978	1.206	0.233
H8	1.070	0.225	1.452

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5325	1.8264	2.4126	1.1014	1.0992	2.1602	2.1919
C2	1.5325		2.7907	1.3993	2.1703	2.1814	1.1074	1.1031
Cl3	1.8264	2.7907		3.2233	2.3909	2.3924	3.7566	2.9349
F4	2.4126	1.3993	3.2233		3.3521	2.6252	2.0317	2.0354
H5	1.1014	2.1703	2.3909	3.3521		1.8016	2.4509	2.5808
H6	1.0992	2.1814	2.3924	2.6252	1.8016		2.5597	3.1002
H7	2.1602	1.1074	3.7566	2.0317	2.4509	2.5597		1.8090
H8	2.1919	1.1031	2.9349	2.0354	2.5808	3.1002	1.8090

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	110.671	C1	C2	H7	108.758
C1	C2	H8	111.498	C2	C1	Cl3	112.074
C2	C1	H5	109.889	C2	C1	H6	110.900
Cl3	C1	H5	106.871	Cl3	C1	H6	107.085
F4	C2	H7	107.724	F4	C2	H8	108.275
H5	C1	H6	109.903	H7	C2	H8	109.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	-0.113
3	Cl	-0.151
4	F	-0.213
5	H	0.180
6	H	0.201
7	H	0.162
8	H	0.185

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

	x	y	z	Total
	0.911	2.895	0.392	3.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.960	2.719	1.026
y	2.719	-28.435	-0.505
z	1.026	-0.505	-28.407

Traceless
	x	y	z
x	-4.539	2.719	1.026
y	2.719	2.249	-0.505
z	1.026	-0.505	2.290

Polar
3z²-r²	4.581
x²-y²	-4.526
xy	2.719
xz	1.026
yz	-0.505

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

	x	y	z
x	5.743	0.961	-0.104
y	0.961	4.609	-0.243
z	-0.104	-0.243	3.764

<r²> (average value of r²) Å²

<r²>	84.633
(<r²>)^1/2	9.200

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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