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/TZVP

	hartrees
Energy at 0K	-638.342129
Energy at 298.15K	-638.346920
HF Energy	-638.342129
Nuclear repulsion energy	155.668507

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3030	2995	15.48
2	A'	2986	2952	19.16
3	A'	1463	1446	2.30
4	A'	1445	1429	3.53
5	A'	1371	1356	2.73
6	A'	1248	1233	11.02
7	A'	1051	1039	8.19
8	A'	995	984	119.21
9	A'	743	735	41.46
10	A'	370	366	2.39
11	A'	231	229	12.15
12	A"	3096	3060	7.82
13	A"	3040	3005	14.79
14	A"	1260	1246	0.02
15	A"	1177	1164	0.54
16	A"	1026	1014	1.89
17	A"	781	772	0.84
18	A"	126	124	9.58

Unscaled Zero Point Vibrational Energy (zpe) 12718.9 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12573.9 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/TZVP

A	B	C
0.99219	0.07826	0.07463

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.621	0.000
C2	0.996	-0.524	0.000
Cl3	-1.681	-0.056	0.000
F4	2.292	0.020	0.000
H5	0.105	1.242	0.897
H6	0.105	1.242	-0.897
H7	0.883	-1.148	0.899
H8	0.883	-1.148	-0.899

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5176	1.8125	2.3694	1.0959	1.0959	2.1724	2.1724
C2	1.5176		2.7171	1.4059	2.1717	2.1717	1.1004	1.1004
Cl3	1.8125	2.7171		3.9736	2.3836	2.3836	2.9283	2.9283
F4	2.3694	1.4059	3.9736		2.6606	2.6606	2.0392	2.0392
H5	1.0959	2.1717	2.3836	2.6606		1.7941	2.5134	3.0894
H6	1.0959	2.1717	2.3836	2.6606	1.7941		3.0894	2.5134
H7	2.1724	1.1004	2.9283	2.0392	2.5134	3.0894		1.7987
H8	2.1724	1.1004	2.9283	2.0392	3.0894	2.5134	1.7987

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	108.221	C1	C2	H7	111.154
C1	C2	H8	111.154	C2	C1	Cl3	109.040
C2	C1	H5	111.373	C2	C1	H6	111.373
Cl3	C1	H5	107.511	Cl3	C1	H6	107.511
F4	C2	H7	108.291	F4	C2	H8	108.291
H5	C1	H6	109.875	H7	C2	H8	109.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.243
2	C	-0.036
3	Cl	-0.112
4	F	-0.212
5	H	0.172
6	H	0.172
7	H	0.129
8	H	0.129

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

	x	y	z	Total
	-0.014	0.063	0.000	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.056	-0.665	0.000
y	-0.665	-29.205	0.000
z	0.000	0.000	-29.802

Traceless
	x	y	z
x	-8.552	-0.665	0.000
y	-0.665	4.724	0.000
z	0.000	0.000	3.829

Polar
3z²-r²	7.657
x²-y²	-8.851
xy	-0.665
xz	0.000
yz	0.000

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

	x	y	z
x	6.884	0.328	0.000
y	0.328	4.898	0.000
z	0.000	0.000	4.483

<r²> (average value of r²) Å²

<r²>	136.018
(<r²>)^1/2	11.663

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-638.341577
Energy at 298.15K	-638.346479
HF Energy	-638.341577
Nuclear repulsion energy	159.273577

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3044	5.43
2	A	3022	2988	25.67
3	A	3012	2978	6.02
4	A	2954	2920	27.45
5	A	1439	1423	4.90
6	A	1410	1394	10.49
7	A	1374	1359	10.58
8	A	1289	1275	28.67
9	A	1232	1218	1.15
10	A	1178	1164	1.99
11	A	1064	1052	45.82
12	A	1018	1006	45.76
13	A	942	931	9.92
14	A	825	815	11.88
15	A	653	645	30.19
16	A	452	446	12.68
17	A	280	277	1.10
18	A	130	128	2.01

Unscaled Zero Point Vibrational Energy (zpe) 12676.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12532.1 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/TZVP

A	B	C
0.45285	0.10534	0.09264

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.838	-0.300
C2	1.204	0.416	0.366
Cl3	-1.458	-0.286	0.064
F4	1.708	-0.758	-0.202
H5	-0.375	1.833	0.063
H6	0.030	0.865	-1.390
H7	1.956	1.213	0.219
H8	1.060	0.243	1.444

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5084	1.8134	2.4005	1.0982	1.0967	2.1358	2.1675
C2	1.5084		2.7694	1.3981	2.1429	2.1594	1.1049	1.1011
Cl3	1.8134	2.7694		3.2118	2.3793	2.3778	3.7311	2.9195
F4	2.4005	1.3981	3.2118		3.3348	2.6197	2.0301	2.0318
H5	1.0982	2.1429	2.3793	3.3348		1.7920	2.4169	2.5484
H6	1.0967	2.1594	2.3778	2.6197	1.7920		2.5333	3.0788
H7	2.1358	1.1049	3.7311	2.0301	2.4169	2.5333		1.8005
H8	2.1675	1.1011	2.9195	2.0318	2.5484	3.0788	1.8005

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	111.308	C1	C2	H7	108.647
C1	C2	H8	111.375	C2	C1	Cl3	112.641
C2	C1	H5	109.593	C2	C1	H6	110.990
Cl3	C1	H5	107.030	Cl3	C1	H6	106.995
F4	C2	H7	107.829	F4	C2	H8	108.191
H5	C1	H6	109.461	H7	C2	H8	109.414

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	C	-0.036
3	Cl	-0.111
4	F	-0.202
5	H	0.155
6	H	0.171
7	H	0.120
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
	0.774	2.675	0.305	2.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.722	2.493	1.040
y	2.493	-29.746	-0.524
z	1.040	-0.524	-29.709

Traceless
	x	y	z
x	-3.995	2.493	1.040
y	2.493	1.970	-0.524
z	1.040	-0.524	2.025

Polar
3z²-r²	4.050
x²-y²	-3.976
xy	2.493
xz	1.040
yz	-0.524

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

	x	y	z
x	6.420	0.850	-0.054
y	0.850	5.315	-0.134
z	-0.054	-0.134	4.654

<r²> (average value of r²) Å²

<r²>	118.910
(<r²>)^1/2	10.905

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

using model chemistry: PBEPBEultrafine/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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