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/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.294736
Energy at 298.15K	-638.299501
HF Energy	-638.294736
Nuclear repulsion energy	155.426127

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	3008	14.90
2	A'	2994	2975	16.33
3	A'	1434	1425	2.36
4	A'	1415	1406	4.44
5	A'	1333	1325	1.63
6	A'	1207	1200	5.41
7	A'	1058	1051	10.54
8	A'	986	980	121.50
9	A'	744	739	40.39
10	A'	369	367	2.26
11	A'	232	231	11.01
12	A"	3100	3081	6.04
13	A"	3055	3036	10.95
14	A"	1238	1231	0.00
15	A"	1152	1145	0.69
16	A"	1008	1002	1.16
17	A"	766	761	1.04
18	A"	119	118	8.95

Unscaled Zero Point Vibrational Energy (zpe) 12617.7 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 12540.7 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.98138	0.07827	0.07461

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.625	0.000
C2	0.989	-0.530	0.000
Cl3	-1.680	-0.051	0.000
F4	2.294	0.013	0.000
H5	0.108	1.247	0.904
H6	0.108	1.247	-0.904
H7	0.880	-1.156	0.906
H8	0.880	-1.156	-0.906

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5204	1.8106	2.3744	1.1030	1.1030	2.1832	2.1832
C2	1.5204		2.7114	1.4138	2.1801	2.1801	1.1065	1.1065
Cl3	1.8106	2.7114		3.9746	2.3872	2.3872	2.9318	2.9318
F4	2.3744	1.4138	3.9746		2.6686	2.6686	2.0461	2.0461
H5	1.1030	2.1801	2.3872	2.6686		1.8081	2.5243	3.1062
H6	1.1030	2.1801	2.3872	2.6686	1.8081		3.1062	2.5243
H7	2.1832	1.1065	2.9318	2.0461	2.5243	3.1062		1.8122
H8	2.1832	1.1065	2.9318	2.0461	3.1062	2.5243	1.8122

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	107.985	C1	C2	H7	111.446
C1	C2	H8	111.446	C2	C1	Cl3	108.662
C2	C1	H5	111.418	C2	C1	H6	111.418
Cl3	C1	H5	107.540	Cl3	C1	H6	107.540
F4	C2	H7	107.935	F4	C2	H8	107.935
H5	C1	H6	110.097	H7	C2	H8	109.945

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.124
2	C	1.069
3	Cl	-0.070
4	F	-0.400
5	H	-0.111
6	H	-0.111
7	H	-0.251
8	H	-0.251

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

	x	y	z	Total
	0.009	0.078	0.000	0.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.149	-0.706	0.000
y	-0.706	-29.437	0.000
z	0.000	0.000	-30.015

Traceless
	x	y	z
x	-8.423	-0.706	0.000
y	-0.706	4.645	0.000
z	0.000	0.000	3.778

Polar
3z²-r²	7.556
x²-y²	-8.712
xy	-0.706
xz	0.000
yz	0.000

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

	x	y	z
x	8.044	0.236	0.000
y	0.236	6.037	0.000
z	0.000	0.000	5.537

<r²> (average value of r²) Å²

<r²>	136.237
(<r²>)^1/2	11.672

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.294231
Energy at 298.15K	-638.299100
HF Energy	-638.294231
Nuclear repulsion energy	159.014070

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3066	3.82
2	A	3038	3019	16.48
3	A	3013	2995	12.20
4	A	2965	2947	25.80
5	A	1408	1400	4.44
6	A	1379	1371	10.90
7	A	1339	1331	6.05
8	A	1255	1248	25.09
9	A	1210	1203	0.83
10	A	1157	1150	3.03
11	A	1063	1056	45.26
12	A	1001	995	41.14
13	A	934	929	12.55
14	A	813	808	11.35
15	A	656	652	28.48
16	A	446	443	11.92
17	A	277	275	1.12
18	A	123	122	1.85

Unscaled Zero Point Vibrational Energy (zpe) 12581.0 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 12504.2 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.44986	0.10530	0.09265

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.839	-0.304
C2	1.201	0.421	0.371
Cl3	-1.456	-0.287	0.065
F4	1.710	-0.758	-0.204
H5	-0.384	1.840	0.056
H6	0.030	0.857	-1.401
H7	1.962	1.216	0.227
H8	1.055	0.232	1.452

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5114	1.8116	2.4048	1.1050	1.1035	2.1486	2.1795
C2	1.5114		2.7665	1.4070	2.1500	2.1682	1.1104	1.1068
Cl3	1.8116	2.7665		3.2124	2.3819	2.3805	3.7376	2.9150
F4	2.4048	1.4070	3.2124		3.3465	2.6196	2.0361	2.0378
H5	1.1050	2.1500	2.3819	3.3465		1.8062	2.4331	2.5688
H6	1.1035	2.1682	2.3805	2.6196	1.8062		2.5518	3.0951
H7	2.1486	1.1104	3.7376	2.0361	2.4331	2.5518		1.8143
H8	2.1795	1.1068	2.9150	2.0378	2.5688	3.0951	1.8143

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	110.927	C1	C2	H7	109.115
C1	C2	H8	111.766	C2	C1	Cl3	112.404
C2	C1	H5	109.537	C2	C1	H6	111.063
Cl3	C1	H5	107.001	Cl3	C1	H6	106.975
F4	C2	H7	107.376	F4	C2	H8	107.723
H5	C1	H6	109.740	H7	C2	H8	109.829

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.115
2	C	1.032
3	Cl	-0.070
4	F	-0.391
5	H	-0.089
6	H	-0.101
7	H	-0.260
8	H	-0.236

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

	x	y	z	Total
	0.780	2.610	0.294	2.740
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.940	2.472	1.074
y	2.472	-29.992	-0.556
z	1.074	-0.556	-29.946

Traceless
	x	y	z
x	-3.971	2.472	1.074
y	2.472	1.951	-0.556
z	1.074	-0.556	2.020

Polar
3z²-r²	4.039
x²-y²	-3.948
xy	2.472
xz	1.074
yz	-0.556

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

	x	y	z
x	7.554	0.645	-0.006
y	0.645	6.384	-0.081
z	-0.006	-0.081	5.771

<r²> (average value of r²) Å²

<r²>	119.171
(<r²>)^1/2	10.917

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/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-)