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 BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-638.695867
Energy at 298.15K	-638.700600
HF Energy	-638.695867
Nuclear repulsion energy	154.688159

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 BLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3011	14.25
2	A'	2983	2973	15.83
3	A'	1473	1468	2.54
4	A'	1454	1449	2.70
5	A'	1356	1351	2.17
6	A'	1233	1229	9.10
7	A'	1026	1022	6.36
8	A'	951	947	125.58
9	A'	705	702	45.25
10	A'	360	359	2.28
11	A'	231	230	11.25
12	A"	3081	3070	6.52
13	A"	3031	3020	11.55
14	A"	1258	1253	0.00
15	A"	1167	1163	0.97
16	A"	1020	1016	1.16
17	A"	774	771	0.85
18	A"	116	116	9.40

Unscaled Zero Point Vibrational Energy (zpe) 12618.8 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 12575.9 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 BLYP/aug-cc-pVTZ

A	B	C
0.98643	0.07710	0.07353

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.624	0.000
C2	1.004	-0.521	0.000
Cl3	-1.694	-0.070	0.000
F4	2.308	0.043	0.000
H5	0.092	1.241	0.896
H6	0.092	1.241	-0.896
H7	0.910	-1.142	0.898
H8	0.910	-1.142	-0.898

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5230	1.8311	2.3803	1.0917	1.0917	2.1801	2.1801
C2	1.5230		2.7361	1.4206	2.1770	2.1770	1.0957	1.0957
Cl3	1.8311	2.7361		4.0043	2.3907	2.3907	2.9560	2.9560
F4	2.3803	1.4206	4.0043		2.6737	2.6737	2.0409	2.0409
H5	1.0917	2.1770	2.3907	2.6737		1.7911	2.5199	3.0928
H6	1.0917	2.1770	2.3907	2.6737	1.7911		3.0928	2.5199
H7	2.1801	1.0957	2.9560	2.0409	2.5199	3.0928		1.7953
H8	2.1801	1.0957	2.9560	2.0409	3.0928	2.5199	1.7953

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	107.877	C1	C2	H7	111.682
C1	C2	H8	111.682	C2	C1	Cl3	108.980
C2	C1	H5	111.675	C2	C1	H6	111.675
Cl3	C1	H5	107.027	Cl3	C1	H6	107.027
F4	C2	H7	107.698	F4	C2	H8	107.698
H5	C1	H6	110.229	H7	C2	H8	110.016

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.148
2	C	0.052
3	Cl	-0.235
4	F	-0.437
5	H	0.169
6	H	0.169
7	H	0.215
8	H	0.215

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

	x	y	z	Total
	-0.009	0.054	0.000	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.673	-0.892	0.000
y	-0.892	-29.583	0.000
z	0.000	0.000	-30.157

Traceless
	x	y	z
x	-8.803	-0.892	0.000
y	-0.892	4.832	0.000
z	0.000	0.000	3.971

Polar
3z²-r²	7.941
x²-y²	-9.090
xy	-0.892
xz	0.000
yz	0.000

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

	x	y	z
x	8.269	0.253	0.000
y	0.253	6.179	0.000
z	0.000	0.000	5.685

<r²> (average value of r²) Å²

<r²>	137.949
(<r²>)^1/2	11.745

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-638.695241
Energy at 298.15K	-638.700091
HF Energy	-638.695241
Nuclear repulsion energy	158.247501

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 BLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3053	4.57
2	A	3013	3003	21.47
3	A	3004	2994	7.59
4	A	2948	2938	26.20
5	A	1450	1445	4.21
6	A	1426	1421	7.10
7	A	1367	1362	8.28
8	A	1283	1278	27.98
9	A	1224	1220	0.47
10	A	1171	1167	2.67
11	A	1042	1039	21.09
12	A	995	991	65.21
13	A	931	928	9.09
14	A	814	812	16.49
15	A	620	618	30.44
16	A	445	444	13.42
17	A	275	274	1.27
18	A	122	121	2.02

Unscaled Zero Point Vibrational Energy (zpe) 12595.8 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 12552.9 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 BLYP/aug-cc-pVTZ

A	B	C
0.44992	0.10340	0.09119

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	0.841	-0.306
C2	1.208	0.420	0.375
Cl3	-1.472	-0.286	0.064
F4	1.727	-0.758	-0.205
H5	-0.377	1.833	0.044
H6	0.036	0.850	-1.393
H7	1.963	1.209	0.240
H8	1.061	0.227	1.445

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5141	1.8318	2.4122	1.0940	1.0926	2.1436	2.1762
C2	1.5141		2.7892	1.4119	2.1492	2.1648	1.1005	1.0964
Cl3	1.8318	2.7892		3.2446	2.3853	2.3850	3.7508	2.9298
F4	2.4122	1.4119	3.2446		3.3467	2.6182	2.0309	2.0334
H5	1.0940	2.1492	2.3853	3.3467		1.7895	2.4299	2.5706
H6	1.0926	2.1648	2.3850	2.6182	1.7895		2.5519	3.0806
H7	2.1436	1.1005	3.7508	2.0309	2.4299	2.5519		1.7970
H8	2.1762	1.0964	2.9298	2.0334	2.5706	3.0806	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	111.005	C1	C2	H7	109.120
C1	C2	H8	111.955	C2	C1	Cl3	112.599
C2	C1	H5	109.936	C2	C1	H6	111.272
Cl3	C1	H5	106.487	Cl3	C1	H6	106.534
F4	C2	H7	107.217	F4	C2	H8	107.662
H5	C1	H6	109.846	H7	C2	H8	109.762

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.155
2	C	0.049
3	Cl	-0.237
4	F	-0.425
5	H	0.179
6	H	0.164
7	H	0.196
8	H	0.229

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

	x	y	z	Total
	0.792	2.654	0.317	2.787
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.303	2.545	1.141
y	2.545	-30.188	-0.561
z	1.141	-0.561	-30.089

Traceless
	x	y	z
x	-4.165	2.545	1.141
y	2.545	2.009	-0.561
z	1.141	-0.561	2.156

Polar
3z²-r²	4.313
x²-y²	-4.116
xy	2.545
xz	1.141
yz	-0.561

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

	x	y	z
x	7.757	0.650	-0.004
y	0.650	6.516	-0.078
z	-0.004	-0.078	5.915

<r²> (average value of r²) Å²

<r²>	120.686
(<r²>)^1/2	10.986

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

using model chemistry: BLYP/aug-cc-pVTZ

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: BLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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