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/6-31G(2df,p)

	hartrees
Energy at 0K	-638.596837
Energy at 298.15K	-638.601711
HF Energy	-638.596837
Nuclear repulsion energy	157.394423

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3119	14.06
2	A'	3060	3060	21.99
3	A'	1515	1515	1.77
4	A'	1487	1487	5.66
5	A'	1429	1429	5.21
6	A'	1281	1281	8.90
7	A'	1110	1110	110.97
8	A'	1077	1077	3.25
9	A'	799	799	42.57
10	A'	389	389	2.05
11	A'	244	244	9.94
12	A"	3191	3191	6.49
13	A"	3117	3117	22.08
14	A"	1301	1301	0.02
15	A"	1225	1225	1.37
16	A"	1062	1062	1.93
17	A"	778	778	0.62
18	A"	122	122	8.58

Unscaled Zero Point Vibrational Energy (zpe) 13152.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13152.7 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/6-31G(2df,p)

A	B	C
1.00566	0.08006	0.07630

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	0.996	-0.531	0.000
Cl3	-1.663	-0.039	0.000
F4	2.260	-0.001	0.000
H5	0.114	1.233	0.891
H6	0.114	1.233	-0.891
H7	0.865	-1.153	0.892
H8	0.865	-1.153	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5191	1.7878	2.3426	1.0898	1.0898	2.1617	2.1617
C2	1.5191		2.7044	1.3705	2.1641	2.1641	1.0949	1.0949
Cl3	1.7878	2.7044		3.9234	2.3609	2.3609	2.9032	2.9032
F4	2.3426	1.3705	3.9234		2.6305	2.6305	2.0168	2.0168
H5	1.0898	2.1641	2.3609	2.6305		1.7815	2.5016	3.0716
H6	1.0898	2.1641	2.3609	2.6305	1.7815		3.0716	2.5016
H7	2.1617	1.0949	2.9032	2.0168	2.5016	3.0716		1.7831
H8	2.1617	1.0949	2.9032	2.0168	3.0716	2.5016	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	108.215	C1	C2	H7	110.521
C1	C2	H8	110.521	C2	C1	Cl3	109.465
C2	C1	H5	111.027	C2	C1	H6	111.027
Cl3	C1	H5	107.783	Cl3	C1	H6	107.783
F4	C2	H7	109.267	F4	C2	H8	109.267
H5	C1	H6	109.644	H7	C2	H8	109.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.256
2	C	-0.058
3	Cl	-0.165
4	F	-0.170
5	H	0.183
6	H	0.183
7	H	0.141
8	H	0.141

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

	x	y	z	Total
	0.355	0.137	0.000	0.380
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.571	-0.505	0.000
y	-0.505	-28.512	0.000
z	0.000	0.000	-29.094

Traceless
	x	y	z
x	-7.768	-0.505	0.000
y	-0.505	4.320	0.000
z	0.000	0.000	3.448

Polar
3z²-r²	6.896
x²-y²	-8.058
xy	-0.505
xz	0.000
yz	0.000

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

	x	y	z
x	6.349	0.266	0.000
y	0.266	4.701	0.000
z	0.000	0.000	4.409

<r²> (average value of r²) Å²

<r²>	132.953
(<r²>)^1/2	11.531

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-638.596455
Energy at 298.15K	-638.601462
HF Energy	-638.596455
Nuclear repulsion energy	161.394727

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3180	4.60
2	A	3113	3113	26.36
3	A	3099	3099	10.94
4	A	3038	3038	32.66
5	A	1517	1517	4.19
6	A	1466	1466	12.89
7	A	1454	1454	8.68
8	A	1344	1344	25.81
9	A	1293	1293	2.90
10	A	1231	1231	7.35
11	A	1141	1141	66.83
12	A	1073	1073	11.71
13	A	984	984	5.24
14	A	863	863	5.86
15	A	707	707	28.48
16	A	471	471	11.41
17	A	287	287	0.83
18	A	131	131	1.76

Unscaled Zero Point Vibrational Energy (zpe) 13196.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13196.7 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/6-31G(2df,p)

A	B	C
0.45604	0.10967	0.09588

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.845	-0.290
C2	1.208	0.404	0.356
Cl3	-1.430	-0.283	0.064
F4	1.654	-0.759	-0.203
H5	-0.376	1.826	0.087
H6	0.021	0.888	-1.375
H7	1.963	1.186	0.195
H8	1.072	0.254	1.432

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5122	1.7899	2.3687	1.0910	1.0905	2.1329	2.1581
C2	1.5122		2.7413	1.3656	2.1462	2.1535	1.0983	1.0953
Cl3	1.7899	2.7413		3.1318	2.3580	2.3553	3.6990	2.9014
F4	2.3687	1.3656	3.1318		3.3008	2.5990	2.0092	2.0098
H5	1.0910	2.1462	2.3580	3.3008		1.7823	2.4278	2.5257
H6	1.0905	2.1535	2.3553	2.5990	1.7823		2.5145	3.0635
H7	2.1329	1.0983	3.6990	2.0092	2.4278	2.5145		1.7864
H8	2.1581	1.0953	2.9014	2.0098	2.5257	3.0635	1.7864

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	110.689	C1	C2	H7	108.541
C1	C2	H8	110.704	C2	C1	Cl3	111.956
C2	C1	H5	110.013	C2	C1	H6	110.624
Cl3	C1	H5	107.370	Cl3	C1	H6	107.200
F4	C2	H7	108.788	F4	C2	H8	109.022
H5	C1	H6	109.573	H7	C2	H8	109.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.255
2	C	-0.055
3	Cl	-0.160
4	F	-0.162
5	H	0.174
6	H	0.185
7	H	0.132
8	H	0.141

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

	x	y	z	Total
	0.991	2.493	0.224	2.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.603	2.109	0.895
y	2.109	-28.971	-0.493
z	0.895	-0.493	-29.013

Traceless
	x	y	z
x	-3.611	2.109	0.895
y	2.109	1.837	-0.493
z	0.895	-0.493	1.774

Polar
3z²-r²	3.548
x²-y²	-3.632
xy	2.109
xz	0.895
yz	-0.493

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

	x	y	z
x	6.002	0.751	-0.069
y	0.751	5.027	-0.118
z	-0.069	-0.118	4.501

<r²> (average value of r²) Å²

<r²>	115.283
(<r²>)^1/2	10.737

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

using model chemistry: wB97X-D/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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