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/cc-pVDZ

	hartrees
Energy at 0K	-638.269923
Energy at 298.15K	-638.274700
HF Energy	-638.269923
Nuclear repulsion energy	155.669137

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3018	3000	15.32
2	A'	2968	2951	24.04
3	A'	1437	1429	0.65
4	A'	1419	1411	3.40
5	A'	1351	1343	4.35
6	A'	1210	1203	10.09
7	A'	1055	1049	10.34
8	A'	1032	1026	101.72
9	A'	751	746	41.47
10	A'	370	368	1.80
11	A'	229	227	10.35
12	A"	3088	3070	9.08
13	A"	3024	3006	22.19
14	A"	1242	1234	0.00
15	A"	1158	1151	0.81
16	A"	1006	1000	2.22
17	A"	772	768	1.26
18	A"	125	124	7.85

Unscaled Zero Point Vibrational Energy (zpe) 12626.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12552.9 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/cc-pVDZ

A	B	C
0.99008	0.07834	0.07472

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	0.000
C2	1.002	-0.532	0.000
Cl3	-1.681	-0.047	0.000
F4	2.287	0.018	0.000
H5	0.114	1.243	0.903
H6	0.114	1.243	-0.903
H7	0.877	-1.165	0.905
H8	0.877	-1.165	-0.905

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5217	1.8062	2.3631	1.1066	1.1066	2.1793	2.1793
C2	1.5217		2.7267	1.3972	2.1803	2.1803	1.1115	1.1115
Cl3	1.8062	2.7267		3.9684	2.3883	2.3883	2.9342	2.9342
F4	2.3631	1.3972	3.9684		2.6525	2.6525	2.0510	2.0510
H5	1.1066	2.1803	2.3883	2.6525		1.8051	2.5261	3.1060
H6	1.1066	2.1803	2.3883	2.6525	1.8051		3.1060	2.5261
H7	2.1793	1.1115	2.9342	2.0510	2.5261	3.1060		1.8093
H8	2.1793	1.1115	2.9342	2.0510	3.1060	2.5261	1.8093

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	110.750
C1	C2	H8	110.750	C2	C1	Cl3	109.744
C2	C1	H5	111.118	C2	C1	H6	111.118
Cl3	C1	H5	107.723	Cl3	C1	H6	107.723
F4	C2	H7	109.157	F4	C2	H8	109.157
H5	C1	H6	109.295	H7	C2	H8	108.961

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.123
2	C	0.197
3	Cl	-0.122
4	F	-0.212
5	H	0.088
6	H	0.088
7	H	0.042
8	H	0.042

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

	x	y	z	Total
	0.246	0.085	0.000	0.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.396	-0.435	0.000
y	-0.435	-28.884	0.000
z	0.000	0.000	-29.467

Traceless
	x	y	z
x	-7.220	-0.435	0.000
y	-0.435	4.047	0.000
z	0.000	0.000	3.173

Polar
3z²-r²	6.346
x²-y²	-7.512
xy	-0.435
xz	0.000
yz	0.000

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

	x	y	z
x	6.314	0.326	0.000
y	0.326	4.497	0.000
z	0.000	0.000	4.004

<r²> (average value of r²) Å²

<r²>	135.490
(<r²>)^1/2	11.640

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-638.269417
Energy at 298.15K	-638.274301
HF Energy	-638.269417
Nuclear repulsion energy	159.454705

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3060	5.89
2	A	3012	2994	28.82
3	A	3001	2984	10.17
4	A	2938	2921	32.41
5	A	1414	1405	3.65
6	A	1383	1375	10.66
7	A	1359	1352	12.91
8	A	1265	1258	27.98
9	A	1215	1207	1.86
10	A	1165	1159	4.58
11	A	1082	1076	62.10
12	A	1015	1009	20.68
13	A	937	932	8.45
14	A	824	819	7.12
15	A	660	656	29.40
16	A	448	445	11.09
17	A	278	277	1.01
18	A	126	125	1.51

Unscaled Zero Point Vibrational Energy (zpe) 12599.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12526.3 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/cc-pVDZ

A	B	C
0.44862	0.10657	0.09335

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	0.844	-0.295
C2	1.211	0.414	0.359
Cl3	-1.450	-0.286	0.065
F4	1.688	-0.765	-0.201
H5	-0.382	1.846	0.072
H6	0.026	0.876	-1.397
H7	1.968	1.217	0.199
H8	1.073	0.263	1.452

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5140	1.8091	2.3963	1.1079	1.1071	2.1438	2.1749
C2	1.5140		2.7672	1.3900	2.1614	2.1685	1.1155	1.1120
Cl3	1.8091	2.7672		3.1856	2.3851	2.3796	3.7364	2.9307
F4	2.3963	1.3900	3.1856		3.3437	2.6245	2.0421	2.0421
H5	1.1079	2.1614	2.3851	3.3437		1.8071	2.4357	2.5545
H6	1.1071	2.1685	2.3796	2.6245	1.8071		2.5372	3.0964
H7	2.1438	1.1155	3.7364	2.0421	2.4357	2.5372		1.8118
H8	2.1749	1.1120	2.9307	2.0421	2.5545	3.0964	1.8118

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	111.144	C1	C2	H7	108.277
C1	C2	H8	110.911	C2	C1	Cl3	112.455
C2	C1	H5	110.083	C2	C1	H6	110.698
Cl3	C1	H5	107.242	Cl3	C1	H6	106.890
F4	C2	H7	108.691	F4	C2	H8	108.906
H5	C1	H6	109.340	H7	C2	H8	108.856

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.123
2	C	0.202
3	Cl	-0.118
4	F	-0.204
5	H	0.078
6	H	0.090
7	H	0.033
8	H	0.042

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

	x	y	z	Total
	0.867	2.368	0.229	2.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.782	2.066	0.817
y	2.066	-29.221	-0.380
z	0.817	-0.380	-29.340

Traceless
	x	y	z
x	-3.502	2.066	0.817
y	2.066	1.840	-0.380
z	0.817	-0.380	1.662

Polar
3z²-r²	3.324
x²-y²	-3.561
xy	2.066
xz	0.817
yz	-0.380

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

	x	y	z
x	5.931	0.895	-0.034
y	0.895	4.836	-0.177
z	-0.034	-0.177	4.193

<r²> (average value of r²) Å²

<r²>	117.952
(<r²>)^1/2	10.861

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

using model chemistry: PBEPBEultrafine/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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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