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 wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.632358
Energy at 298.15K	-638.637227
HF Energy	-638.632358
Nuclear repulsion energy	156.501547

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 wB97X-D/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2986	14.20
2	A'	3084	2952	16.61
3	A'	1487	1424	2.76
4	A'	1467	1405	6.84
5	A'	1399	1339	2.08
6	A'	1264	1210	5.97
7	A'	1093	1046	20.47
8	A'	1046	1002	119.03
9	A'	784	751	45.49
10	A'	386	369	2.61
11	A'	246	236	11.72
12	A"	3195	3059	5.06
13	A"	3148	3013	11.59
14	A"	1286	1231	0.04
15	A"	1205	1153	1.28
16	A"	1049	1005	1.25
17	A"	779	746	0.78
18	A"	122	117	10.19

Unscaled Zero Point Vibrational Energy (zpe) 13079.1 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 12520.7 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 wB97X-D/aug-cc-pVDZ

A	B	C
0.99455	0.07929	0.07557

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.621	0.000
C2	0.989	-0.528	0.000
Cl3	-1.670	-0.050	0.000
F4	2.276	0.012	0.000
H5	0.108	1.238	0.897
H6	0.108	1.238	-0.897
H7	0.880	-1.148	0.899
H8	0.880	-1.148	-0.899

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5161	1.7998	2.3560	1.0941	1.0941	2.1711	2.1711
C2	1.5161		2.7019	1.3955	2.1678	2.1678	1.0975	1.0975
Cl3	1.7998	2.7019		3.9465	2.3717	2.3717	2.9191	2.9191
F4	2.3560	1.3955	3.9465		2.6471	2.6471	2.0250	2.0250
H5	1.0941	2.1678	2.3717	2.6471		1.7943	2.5080	3.0848
H6	1.0941	2.1678	2.3717	2.6471	1.7943		3.0848	2.5080
H7	2.1711	1.0975	2.9191	2.0250	2.5080	3.0848		1.7979
H8	2.1711	1.0975	2.9191	2.0250	3.0848	2.5080	1.7979

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	107.959	C1	C2	H7	111.333
C1	C2	H8	111.333	C2	C1	Cl3	108.842
C2	C1	H5	111.271	C2	C1	H6	111.271
Cl3	C1	H5	107.569	Cl3	C1	H6	107.569
F4	C2	H7	108.045	F4	C2	H8	108.045
H5	C1	H6	110.167	H7	C2	H8	109.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.006
2	C	1.017
3	Cl	-0.066
4	F	-0.433
5	H	-0.059
6	H	-0.059
7	H	-0.197
8	H	-0.197

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

	x	y	z	Total
	0.062	0.073	0.000	0.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.171	-0.775	0.000
y	-0.775	-28.996	0.000
z	0.000	0.000	-29.614

Traceless
	x	y	z
x	-8.866	-0.775	0.000
y	-0.775	4.897	0.000
z	0.000	0.000	3.970

Polar
3z²-r²	7.939
x²-y²	-9.175
xy	-0.775
xz	0.000
yz	0.000

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

	x	y	z
x	7.529	0.260	0.000
y	0.260	5.713	0.000
z	0.000	0.000	5.278

<r²> (average value of r²) Å²

<r²>	134.588
(<r²>)^1/2	11.601

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.631576
Energy at 298.15K	-638.636568
HF Energy	-638.631576
Nuclear repulsion energy	160.173884

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 wB97X-D/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3048	3.31
2	A	3134	3000	17.98
3	A	3110	2977	12.00
4	A	3064	2933	26.08
5	A	1483	1420	4.77
6	A	1443	1381	14.39
7	A	1421	1360	4.93
8	A	1324	1267	26.59
9	A	1275	1221	1.43
10	A	1213	1161	4.93
11	A	1115	1067	58.77
12	A	1051	1006	33.18
13	A	981	939	10.58
14	A	848	812	10.58
15	A	695	666	29.88
16	A	466	446	13.30
17	A	290	278	1.03
18	A	129	123	2.20

Unscaled Zero Point Vibrational Energy (zpe) 13112.9 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 12553.0 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 wB97X-D/aug-cc-pVDZ

A	B	C
0.45671	0.10680	0.09397

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.836	-0.300
C2	1.199	0.413	0.368
Cl3	-1.446	-0.285	0.064
F4	1.694	-0.752	-0.204
H5	-0.379	1.826	0.065
H6	0.030	0.861	-1.389
H7	1.955	1.201	0.225
H8	1.053	0.228	1.441

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5084	1.8000	2.3864	1.0961	1.0949	2.1380	2.1670
C2	1.5084		2.7525	1.3887	2.1398	2.1573	1.1010	1.0981
Cl3	1.8000	2.7525		3.1863	2.3657	2.3672	3.7146	2.8990
F4	2.3864	1.3887	3.1863		3.3188	2.6022	2.0161	2.0193
H5	1.0961	2.1398	2.3657	3.3188		1.7929	2.4208	2.5484
H6	1.0949	2.1573	2.3672	2.6022	1.7929		2.5348	3.0745
H7	2.1380	1.1010	3.7146	2.0161	2.4208	2.5348		1.7986
H8	2.1670	1.0981	2.8990	2.0193	2.5484	3.0745	1.7986

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	110.850	C1	C2	H7	109.039
C1	C2	H8	111.514	C2	C1	Cl3	112.304
C2	C1	H5	109.468	C2	C1	H6	110.929
Cl3	C1	H5	107.018	Cl3	C1	H6	107.184
F4	C2	H7	107.585	F4	C2	H8	108.016
H5	C1	H6	109.832	H7	C2	H8	109.751

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.004
2	C	0.967
3	Cl	-0.064
4	F	-0.423
5	H	-0.040
6	H	-0.056
7	H	-0.192
8	H	-0.188

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

	x	y	z	Total
	0.854	2.728	0.317	2.876
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.670	2.549	1.138
y	2.549	-29.635	-0.587
z	1.138	-0.587	-29.547

Traceless
	x	y	z
x	-4.079	2.549	1.138
y	2.549	1.974	-0.587
z	1.138	-0.587	2.105

Polar
3z²-r²	4.210
x²-y²	-4.035
xy	2.549
xz	1.138
yz	-0.587

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

	x	y	z
x	7.060	0.635	-0.037
y	0.635	6.037	-0.081
z	-0.037	-0.081	5.470

<r²> (average value of r²) Å²

<r²>	117.567
(<r²>)^1/2	10.843

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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: wB97X-D/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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