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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-638.238229
Energy at 298.15K	-638.243029
HF Energy	-638.238229
Nuclear repulsion energy	155.813230

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	2991	16.49
2	A'	2987	2937	25.35
3	A'	1500	1475	0.75
4	A'	1473	1448	4.20
5	A'	1394	1371	4.76
6	A'	1259	1238	14.72
7	A'	1056	1038	16.87
8	A'	1053	1035	86.39
9	A'	753	740	44.57
10	A'	371	365	1.71
11	A'	232	228	11.06
12	A"	3106	3054	10.44
13	A"	3037	2987	26.06
14	A"	1273	1252	0.03
15	A"	1191	1171	0.54
16	A"	1047	1030	3.00
17	A"	783	770	1.23
18	A"	131	129	8.02

Unscaled Zero Point Vibrational Energy (zpe) 12843.2 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12631.3 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 PBEPBEultrafine/6-31G*

A	B	C
0.99379	0.07840	0.07477

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	0.000
C2	1.006	-0.534	0.000
Cl3	-1.682	-0.049	0.000
F4	2.284	0.026	0.000
H5	0.117	1.236	0.897
H6	0.117	1.236	-0.897
H7	0.883	-1.164	0.900
H8	0.883	-1.164	-0.900

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5236	1.8063	2.3572	1.1002	1.1002	2.1764	2.1764
C2	1.5236		2.7310	1.3948	2.1746	2.1746	1.1050	1.1050
Cl3	1.8063	2.7310		3.9659	2.3858	2.3858	2.9376	2.9376
F4	2.3572	1.3948	3.9659		2.6389	2.6389	2.0459	2.0459
H5	1.1002	2.1746	2.3858	2.6389		1.7946	2.5193	3.0944
H6	1.1002	2.1746	2.3858	2.6389	1.7946		3.0944	2.5193
H7	2.1764	1.1050	2.9376	2.0459	2.5193	3.0944		1.7993
H8	2.1764	1.1050	2.9376	2.0459	3.0944	2.5193	1.7993

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	107.657	C1	C2	H7	110.769
C1	C2	H8	110.769	C2	C1	Cl3	109.905
C2	C1	H5	110.916	C2	C1	H6	110.916
Cl3	C1	H5	107.860	Cl3	C1	H6	107.860
F4	C2	H7	109.306	F4	C2	H8	109.306
H5	C1	H6	109.282	H7	C2	H8	109.002

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.443
2	C	0.010
3	Cl	-0.062
4	F	-0.273
5	H	0.219
6	H	0.219
7	H	0.165
8	H	0.165

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

	x	y	z	Total
	0.441	0.129	0.000	0.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.480	-0.508	0.000
y	-0.508	-28.774	0.000
z	0.000	0.000	-29.410

Traceless
	x	y	z
x	-7.388	-0.508	0.000
y	-0.508	4.172	0.000
z	0.000	0.000	3.217

Polar
3z²-r²	6.434
x²-y²	-7.707
xy	-0.508
xz	0.000
yz	0.000

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

	x	y	z
x	6.211	0.339	0.000
y	0.339	4.311	0.000
z	0.000	0.000	3.962

<r²> (average value of r²) Å²

<r²>	135.358
(<r²>)^1/2	11.634

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-638.237833
Energy at 298.15K	-638.242742
HF Energy	-638.237833
Nuclear repulsion energy	159.875840

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3042	7.63
2	A	3031	2981	25.13
3	A	3016	2967	18.02
4	A	2954	2905	34.90
5	A	1480	1456	3.02
6	A	1444	1420	9.63
7	A	1397	1374	17.08
8	A	1309	1287	31.79
9	A	1245	1225	0.71
10	A	1199	1179	2.72
11	A	1094	1076	62.52
12	A	1049	1031	16.66
13	A	951	935	6.72
14	A	843	829	5.74
15	A	664	653	29.58
16	A	454	446	11.58
17	A	280	276	0.96
18	A	131	129	1.53

Unscaled Zero Point Vibrational Energy (zpe) 12817.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12605.9 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 PBEPBEultrafine/6-31G*

A	B	C
0.44545	0.10796	0.09416

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	0.852	-0.292
C2	1.216	0.415	0.355
Cl3	-1.442	-0.286	0.065
F4	1.667	-0.774	-0.200
H5	-0.378	1.846	0.080
H6	0.026	0.891	-1.387
H7	1.974	1.205	0.179
H8	1.087	0.279	1.445

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5167	1.8073	2.3909	1.1018	1.1007	2.1406	2.1719
C2	1.5167		2.7642	1.3870	2.1601	2.1633	1.1094	1.1055
Cl3	1.8073	2.7642		3.1586	2.3825	2.3761	3.7291	2.9361
F4	2.3909	1.3870	3.1586		3.3352	2.6218	2.0379	2.0376
H5	1.1018	2.1601	2.3825	3.3352		1.7965	2.4399	2.5424
H6	1.1007	2.1633	2.3761	2.6218	1.7965		2.5196	3.0856
H7	2.1406	1.1094	3.7291	2.0379	2.4399	2.5196		1.8017
H8	2.1719	1.1055	2.9361	2.0376	2.5424	3.0856	1.8017

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	110.771	C1	C2	H7	108.202
C1	C2	H8	110.867	C2	C1	Cl3	112.229
C2	C1	H5	110.156	C2	C1	H6	110.478
Cl3	C1	H5	107.479	Cl3	C1	H6	107.074
F4	C2	H7	108.939	F4	C2	H8	109.145
H5	C1	H6	109.309	H7	C2	H8	108.870

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.437
2	C	0.012
3	Cl	-0.057
4	F	-0.264
5	H	0.205
6	H	0.220
7	H	0.154
8	H	0.167

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

	x	y	z	Total
	1.026	2.461	0.189	2.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.762	1.966	0.824
y	1.966	-29.108	-0.397
z	0.824	-0.397	-29.274

Traceless
	x	y	z
x	-3.571	1.966	0.824
y	1.966	1.910	-0.397
z	0.824	-0.397	1.661

Polar
3z²-r²	3.323
x²-y²	-3.654
xy	1.966
xz	0.824
yz	-0.397

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

	x	y	z
x	5.775	0.890	-0.084
y	0.890	4.722	-0.139
z	-0.084	-0.139	4.081

<r²> (average value of r²) Å²

<r²>	117.127
(<r²>)^1/2	10.823

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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