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 M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-638.659485
Energy at 298.15K	-638.664383
HF Energy	-638.659485
Nuclear repulsion energy	157.700332

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 M06-2X/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2969	15.02
2	A'	3090	2951	10.94
3	A'	1521	1452	2.27
4	A'	1495	1427	5.29
5	A'	1419	1356	5.30
6	A'	1274	1216	5.88
7	A'	1113	1063	121.68
8	A'	1092	1043	8.94
9	A'	813	776	39.96
10	A'	393	375	2.73
11	A'	241	230	10.66
12	A"	3176	3034	6.78
13	A"	3143	3002	9.89
14	A"	1300	1242	0.04
15	A"	1219	1165	1.83
16	A"	1054	1006	1.94
17	A"	783	748	0.58
18	A"	125	119	9.63

Unscaled Zero Point Vibrational Energy (zpe) 13179.0 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 12587.2 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 M06-2X/cc-pVTZ

A	B	C
1.00677	0.08052	0.07672

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	0.983	-0.529	0.000
Cl3	-1.657	-0.042	0.000
F4	2.258	0.000	0.000
H5	0.116	1.232	0.889
H6	0.116	1.232	-0.889
H7	0.861	-1.146	0.890
H8	0.861	-1.146	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5110	1.7839	2.3410	1.0859	1.0859	2.1556	2.1556
C2	1.5110		2.6850	1.3804	2.1544	2.1544	1.0899	1.0899
Cl3	1.7839	2.6850		3.9154	2.3572	2.3572	2.8904	2.8904
F4	2.3410	1.3804	3.9154		2.6254	2.6254	2.0142	2.0142
H5	1.0859	2.1544	2.3572	2.6254		1.7771	2.4914	3.0614
H6	1.0859	2.1544	2.3572	2.6254	1.7771		3.0614	2.4914
H7	2.1556	1.0899	2.8904	2.0142	2.4914	3.0614		1.7809
H8	2.1556	1.0899	2.8904	2.0142	3.0614	2.4914	1.7809

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	108.032	C1	C2	H7	110.909
C1	C2	H8	110.909	C2	C1	Cl3	108.869
C2	C1	H5	111.056	C2	C1	H6	111.056
Cl3	C1	H5	107.966	Cl3	C1	H6	107.966
F4	C2	H7	108.675	F4	C2	H8	108.675
H5	C1	H6	109.820	H7	C2	H8	109.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.198
2	C	0.078
3	Cl	-0.143
4	F	-0.236
5	H	0.153
6	H	0.153
7	H	0.097
8	H	0.097

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

	x	y	z	Total
	0.064	0.070	0.000	0.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.686	-0.612	0.000
y	-0.612	-28.995	0.000
z	0.000	0.000	-29.577

Traceless
	x	y	z
x	-8.399	-0.612	0.000
y	-0.612	4.636	0.000
z	0.000	0.000	3.763

Polar
3z²-r²	7.526
x²-y²	-8.690
xy	-0.612
xz	0.000
yz	0.000

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

	x	y	z
x	6.789	0.332	0.000
y	0.332	4.967	0.000
z	0.000	0.000	4.478

<r²> (average value of r²) Å²

<r²>	132.754
(<r²>)^1/2	11.522

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-638.658912
Energy at 298.15K	-638.663941
HF Energy	-638.658912
Nuclear repulsion energy	161.876157

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 M06-2X/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3028	3.16
2	A	3134	2993	16.36
3	A	3106	2966	9.61
4	A	3075	2937	21.03
5	A	1515	1447	3.50
6	A	1473	1407	9.74
7	A	1443	1379	11.19
8	A	1342	1282	25.31
9	A	1288	1230	1.08
10	A	1229	1174	7.67
11	A	1145	1094	72.90
12	A	1074	1026	15.52
13	A	990	945	4.93
14	A	868	829	7.03
15	A	711	679	27.92
16	A	472	451	12.39
17	A	291	278	0.91
18	A	131	125	2.00

Unscaled Zero Point Vibrational Energy (zpe) 13228.2 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 12634.2 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 M06-2X/cc-pVTZ

A	B	C
0.45406	0.11105	0.09698

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	0.846	-0.296
C2	1.195	0.410	0.364
Cl3	-1.420	-0.283	0.065
F4	1.645	-0.759	-0.206
H5	-0.380	1.827	0.068
H6	0.033	0.874	-1.375
H7	1.960	1.176	0.216
H8	1.049	0.239	1.430

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5043	1.7858	2.3610	1.0870	1.0865	2.1327	2.1519
C2	1.5043		2.7217	1.3756	2.1397	2.1430	1.0925	1.0902
Cl3	1.7858	2.7217		3.1127	2.3527	2.3505	3.6841	2.8684
F4	2.3610	1.3756	3.1127		3.2958	2.5760	2.0055	2.0068
H5	1.0870	2.1397	2.3527	3.2958		1.7776	2.4331	2.5338
H6	1.0865	2.1430	2.3505	2.5760	1.7776		2.5171	3.0509
H7	2.1327	1.0925	3.6841	2.0055	2.4331	2.5171		1.7846
H8	2.1519	1.0902	2.8684	2.0068	2.5338	3.0509	1.7846

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	110.061	C1	C2	H7	109.404
C1	C2	H8	111.078	C2	C1	Cl3	111.349
C2	C1	H5	110.290	C2	C1	H6	110.581
Cl3	C1	H5	107.459	Cl3	C1	H6	107.319
F4	C2	H7	108.147	F4	C2	H8	108.400
H5	C1	H6	109.746	H7	C2	H8	109.695

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	0.084
3	Cl	-0.136
4	F	-0.229
5	H	0.141
6	H	0.153
7	H	0.084
8	H	0.093

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

	x	y	z	Total
	0.840	2.643	0.309	2.790
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.225	2.357	1.023
y	2.357	-29.566	-0.508
z	1.023	-0.508	-29.504

Traceless
	x	y	z
x	-3.690	2.357	1.023
y	2.357	1.798	-0.508
z	1.023	-0.508	1.892

Polar
3z²-r²	3.784
x²-y²	-3.659
xy	2.357
xz	1.023
yz	-0.508

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

	x	y	z
x	6.324	0.832	-0.056
y	0.832	5.313	-0.164
z	-0.056	-0.164	4.668

<r²> (average value of r²) Å²

<r²>	114.676
(<r²>)^1/2	10.709

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

using model chemistry: M06-2X/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: M06-2X/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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