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 PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.345414
Energy at 298.15K	-638.350286
HF Energy	-638.345414
Nuclear repulsion energy	156.966991

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2996	14.74
2	A'	3087	2968	15.16
3	A'	1486	1429	2.79
4	A'	1466	1409	6.21
5	A'	1391	1338	2.33
6	A'	1256	1208	4.50
7	A'	1102	1059	22.25
8	A'	1057	1017	114.12
9	A'	791	761	42.02
10	A'	387	372	2.47
11	A'	242	233	11.27
12	A"	3192	3069	5.38
13	A"	3149	3028	10.20
14	A"	1283	1234	0.01
15	A"	1200	1154	1.11
16	A"	1047	1007	1.20
17	A"	787	757	0.99
18	A"	124	119	9.61

Unscaled Zero Point Vibrational Energy (zpe) 13080.7 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12578.4 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.99795	0.07984	0.07610

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	0.982	-0.529	0.000
Cl3	-1.663	-0.042	0.000
F4	2.270	-0.000	0.000
H5	0.112	1.239	0.897
H6	0.112	1.239	-0.897
H7	0.867	-1.151	0.898
H8	0.867	-1.151	-0.898

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5116	1.7905	2.3532	1.0950	1.0950	2.1666	2.1666
C2	1.5116		2.6895	1.3927	2.1647	2.1647	1.0982	1.0982
Cl3	1.7905	2.6895		3.9336	2.3659	2.3659	2.9046	2.9046
F4	2.3532	1.3927	3.9336		2.6448	2.6448	2.0248	2.0248
H5	1.0950	2.1647	2.3659	2.6448		1.7933	2.5058	3.0822
H6	1.0950	2.1647	2.3659	2.6448	1.7933		3.0822	2.5058
H7	2.1666	1.0982	2.9046	2.0248	2.5058	3.0822		1.7962
H8	2.1666	1.0982	2.9046	2.0248	3.0822	2.5058	1.7962

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	108.165	C1	C2	H7	111.247
C1	C2	H8	111.247	C2	C1	Cl3	108.777
C2	C1	H5	111.285	C2	C1	H6	111.285
Cl3	C1	H5	107.706	Cl3	C1	H6	107.706
F4	C2	H7	108.169	F4	C2	H8	108.169
H5	C1	H6	109.940	H7	C2	H8	109.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.068
2	C	1.023
3	Cl	-0.083
4	F	-0.449
5	H	-0.031
6	H	-0.031
7	H	-0.180
8	H	-0.180

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

	x	y	z	Total
	0.026	0.080	0.000	0.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.984	-0.682	0.000
y	-0.682	-29.105	0.000
z	0.000	0.000	-29.699

Traceless
	x	y	z
x	-8.582	-0.682	0.000
y	-0.682	4.737	0.000
z	0.000	0.000	3.845

Polar
3z²-r²	7.691
x²-y²	-8.879
xy	-0.682
xz	0.000
yz	0.000

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

	x	y	z
x	7.522	0.243	0.000
y	0.243	5.724	0.000
z	0.000	0.000	5.276

<r²> (average value of r²) Å²

<r²>	133.829
(<r²>)^1/2	11.568

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.344785
Energy at 298.15K	-638.349763
HF Energy	-638.344785
Nuclear repulsion energy	160.693016

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3056	3.24
2	A	3133	3012	16.00
3	A	3105	2985	12.52
4	A	3062	2944	24.46
5	A	1465	1409	4.73
6	A	1433	1378	12.92
7	A	1400	1346	6.75
8	A	1310	1259	25.80
9	A	1263	1214	0.40
10	A	1206	1160	5.43
11	A	1122	1079	61.85
12	A	1052	1012	28.34
13	A	977	939	9.85
14	A	850	817	9.49
15	A	696	669	28.78
16	A	463	445	12.44
17	A	286	275	1.07
18	A	127	122	2.02

Unscaled Zero Point Vibrational Energy (zpe) 13062.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12560.7 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.45718	0.10792	0.09480

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.835	-0.299
C2	1.194	0.413	0.365
Cl3	-1.438	-0.285	0.064
F4	1.684	-0.752	-0.203
H5	-0.382	1.826	0.067
H6	0.027	0.862	-1.388
H7	1.952	1.200	0.219
H8	1.052	0.234	1.440

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5038	1.7917	2.3806	1.0968	1.0957	2.1352	2.1633
C2	1.5038		2.7402	1.3862	2.1377	2.1537	1.1018	1.0988
Cl3	1.7917	2.7402		3.1685	2.3608	2.3601	3.7041	2.8912
F4	2.3806	1.3862	3.1685		3.3152	2.5994	2.0157	2.0178
H5	1.0968	2.1377	2.3608	3.3152		1.7925	2.4206	2.5446
H6	1.0957	2.1537	2.3601	2.5994	1.7925		2.5302	3.0725
H7	2.1352	1.1018	3.7041	2.0157	2.4206	2.5302		1.7984
H8	2.1633	1.0988	2.8912	2.0178	2.5446	3.0725	1.7984

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	110.852	C1	C2	H7	109.082
C1	C2	H8	111.500	C2	C1	Cl3	112.211
C2	C1	H5	109.580	C2	C1	H6	110.914
Cl3	C1	H5	107.169	Cl3	C1	H6	107.174
F4	C2	H7	107.673	F4	C2	H8	108.028
H5	C1	H6	109.686	H7	C2	H8	109.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.070
2	C	0.976
3	Cl	-0.082
4	F	-0.438
5	H	-0.008
6	H	-0.025
7	H	-0.188
8	H	-0.166

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

	x	y	z	Total
	0.811	2.661	0.304	2.799
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.615	2.483	1.086
y	2.483	-29.711	-0.572
z	1.086	-0.572	-29.641

Traceless
	x	y	z
x	-3.939	2.483	1.086
y	2.483	1.917	-0.572
z	1.086	-0.572	2.022

Polar
3z²-r²	4.044
x²-y²	-3.904
xy	2.483
xz	1.086
yz	-0.572

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

	x	y	z
x	7.081	0.633	-0.024
y	0.633	6.049	-0.085
z	-0.024	-0.085	5.477

<r²> (average value of r²) Å²

<r²>	116.795
(<r²>)^1/2	10.807

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

using model chemistry: PBE1PBE/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: PBE1PBE/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-)