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/6-311G**

	hartrees
Energy at 0K	-638.661494
Energy at 298.15K	-638.666388
HF Energy	-638.661494
Nuclear repulsion energy	156.926131

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2986	16.59
2	A'	3078	2944	20.95
3	A'	1513	1447	1.86
4	A'	1489	1424	5.61
5	A'	1433	1371	3.75
6	A'	1302	1245	13.23
7	A'	1087	1039	30.37
8	A'	1073	1026	98.04
9	A'	789	755	49.19
10	A'	387	370	2.66
11	A'	245	235	12.30
12	A"	3191	3053	9.45
13	A"	3136	3000	18.25
14	A"	1308	1251	0.41
15	A"	1228	1175	0.99
16	A"	1071	1025	4.31
17	A"	792	757	1.05
18	A"	127	122	10.37

Unscaled Zero Point Vibrational Energy (zpe) 13185.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 12612.0 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/6-311G**

A	B	C
1.00881	0.07944	0.07577

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	0.000
C2	0.998	-0.531	0.000
Cl3	-1.670	-0.047	0.000
F4	2.269	0.019	0.000
H5	0.112	1.225	0.890
H6	0.112	1.225	-0.890
H7	0.885	-1.149	0.893
H8	0.885	-1.149	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5151	1.7949	2.3444	1.0882	1.0882	2.1622	2.1622
C2	1.5151		2.7115	1.3847	2.1587	2.1587	1.0924	1.0924
Cl3	1.7949	2.7115		3.9396	2.3640	2.3640	2.9228	2.9228
F4	2.3444	1.3847	3.9396		2.6266	2.6266	2.0192	2.0192
H5	1.0882	2.1587	2.3640	2.6266		1.7806	2.4972	3.0687
H6	1.0882	2.1587	2.3640	2.6266	1.7806		3.0687	2.4972
H7	2.1622	1.0924	2.9228	2.0192	2.4972	3.0687		1.7863
H8	2.1622	1.0924	2.9228	2.0192	3.0687	2.4972	1.7863

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	107.805	C1	C2	H7	111.002
C1	C2	H8	111.002	C2	C1	Cl3	109.721
C2	C1	H5	110.972	C2	C1	H6	110.972
Cl3	C1	H5	107.628	Cl3	C1	H6	107.628
F4	C2	H7	108.628	F4	C2	H8	108.628
H5	C1	H6	109.802	H7	C2	H8	109.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.356
2	C	0.101
3	Cl	-0.100
4	F	-0.273
5	H	0.187
6	H	0.187
7	H	0.127
8	H	0.127

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

	x	y	z	Total
	0.253	0.034	0.000	0.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.057	-0.646	0.000
y	-0.646	-29.057	0.000
z	0.000	0.000	-29.654

Traceless
	x	y	z
x	-8.702	-0.646	0.000
y	-0.646	4.799	0.000
z	0.000	0.000	3.903

Polar
3z²-r²	7.805
x²-y²	-9.000
xy	-0.646
xz	0.000
yz	0.000

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

	x	y	z
x	6.342	0.408	0.000
y	0.408	4.379	0.000
z	0.000	0.000	3.867

<r²> (average value of r²) Å²

<r²>	134.253
(<r²>)^1/2	11.587

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-638.660892
Energy at 298.15K	-638.665910
HF Energy	-638.660892
Nuclear repulsion energy	160.694137

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3039	6.33
2	A	3121	2986	30.49
3	A	3109	2973	7.54
4	A	3054	2922	28.43
5	A	1510	1445	4.13
6	A	1463	1399	16.64
7	A	1449	1386	5.92
8	A	1354	1295	31.73
9	A	1297	1241	1.18
10	A	1236	1182	2.45
11	A	1123	1074	67.11
12	A	1073	1026	32.31
13	A	989	946	7.98
14	A	859	822	8.92
15	A	697	667	33.07
16	A	470	450	13.29
17	A	291	279	1.02
18	A	134	128	2.32

Unscaled Zero Point Vibrational Energy (zpe) 13202.9 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 12628.5 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 wB97X-D/6-311G**

A	B	C
0.45996	0.10743	0.09447

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.834	-0.297
C2	1.203	0.409	0.364
Cl3	-1.444	-0.282	0.064
F4	1.684	-0.752	-0.203
H5	-0.376	1.820	0.061
H6	0.032	0.857	-1.380
H7	1.950	1.197	0.214
H8	1.060	0.240	1.434

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5074	1.7962	2.3764	1.0900	1.0889	2.1274	2.1582
C2	1.5074		2.7519	1.3787	2.1394	2.1474	1.0956	1.0928
Cl3	1.7962	2.7519		3.1740	2.3583	2.3581	3.7046	2.9015
F4	2.3764	1.3787	3.1740		3.3063	2.5888	2.0105	2.0131
H5	1.0900	2.1394	2.3583	3.3063		1.7811	2.4126	2.5387
H6	1.0889	2.1474	2.3581	2.5888	1.7811		2.5160	3.0585
H7	2.1274	1.0956	3.7046	2.0105	2.4126	2.5160		1.7879
H8	2.1582	1.0928	2.9015	2.0131	2.5387	3.0585	1.7879

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	110.770	C1	C2	H7	108.590
C1	C2	H8	111.195	C2	C1	Cl3	112.524
C2	C1	H5	109.864	C2	C1	H6	110.572
Cl3	C1	H5	107.034	Cl3	C1	H6	107.072
F4	C2	H7	108.142	F4	C2	H8	108.525
H5	C1	H6	109.661	H7	C2	H8	109.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.350
2	C	0.100
3	Cl	-0.095
4	F	-0.262
5	H	0.174
6	H	0.187
7	H	0.115
8	H	0.132

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

	x	y	z	Total
	0.978	2.743	0.320	2.930
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.636	2.396	1.014
y	2.396	-29.598	-0.489
z	1.014	-0.489	-29.554

Traceless
	x	y	z
x	-4.060	2.396	1.014
y	2.396	1.997	-0.489
z	1.014	-0.489	2.063

Polar
3z²-r²	4.127
x²-y²	-4.038
xy	2.396
xz	1.014
yz	-0.489

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

	x	y	z
x	5.832	0.995	-0.095
y	0.995	4.755	-0.204
z	-0.095	-0.204	4.060

<r²> (average value of r²) Å²

<r²>	116.997
(<r²>)^1/2	10.817

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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