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 PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-638.356950
Energy at 298.15K	-638.361720
HF Energy	-638.356950
Nuclear repulsion energy	156.108409

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 PBEPBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3018	2998	14.33
2	A'	2977	2958	16.64
3	A'	1456	1447	3.27
4	A'	1436	1427	3.45
5	A'	1347	1339	2.34
6	A'	1223	1215	5.38
7	A'	1048	1041	10.50
8	A'	999	992	121.81
9	A'	747	742	38.62
10	A'	370	368	2.31
11	A'	229	228	10.50
12	A"	3081	3061	5.36
13	A"	3027	3008	11.64
14	A"	1250	1242	0.00
15	A"	1164	1156	0.81
16	A"	1018	1011	1.24
17	A"	767	762	1.10
18	A"	118	118	8.65

Unscaled Zero Point Vibrational Energy (zpe) 12637.7 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 12555.5 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 PBEPBE/aug-cc-pVTZ

A	B	C
0.99246	0.07883	0.07514

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	0.987	-0.529	0.000
Cl3	-1.674	-0.045	0.000
F4	2.286	0.002	0.000
H5	0.109	1.243	0.896
H6	0.109	1.243	-0.896
H7	0.870	-1.153	0.898
H8	0.870	-1.153	-0.898

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5170	1.8020	2.3690	1.0954	1.0954	2.1719	2.1719
C2	1.5170		2.7040	1.4040	2.1712	2.1712	1.0997	1.0997
Cl3	1.8020	2.7040		3.9601	2.3752	2.3752	2.9162	2.9162
F4	2.3690	1.4040	3.9601		2.6612	2.6612	2.0362	2.0362
H5	1.0954	2.1712	2.3752	2.6612		1.7929	2.5134	3.0885
H6	1.0954	2.1712	2.3752	2.6612	1.7929		3.0885	2.5134
H7	2.1719	1.0997	2.9162	2.0362	2.5134	3.0885		1.7970
H8	2.1719	1.0997	2.9162	2.0362	3.0885	2.5134	1.7970

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	108.331	C1	C2	H7	111.196
C1	C2	H8	111.196	C2	C1	Cl3	108.815
C2	C1	H5	111.404	C2	C1	H6	111.404
Cl3	C1	H5	107.610	Cl3	C1	H6	107.610
F4	C2	H7	108.222	F4	C2	H8	108.222
H5	C1	H6	109.843	H7	C2	H8	109.571

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.195
2	C	-0.024
3	Cl	-0.228
4	F	-0.396
5	H	0.188
6	H	0.188
7	H	0.233
8	H	0.233

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

	x	y	z	Total
	0.014	0.086	0.000	0.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.938	-0.665	0.000
y	-0.665	-29.374	0.000
z	0.000	0.000	-29.929

Traceless
	x	y	z
x	-8.287	-0.665	0.000
y	-0.665	4.559	0.000
z	0.000	0.000	3.727

Polar
3z²-r²	7.454
x²-y²	-8.564
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	8.051	0.203	0.000
y	0.203	6.133	0.000
z	0.000	0.000	5.640

<r²> (average value of r²) Å²

<r²>	135.294
(<r²>)^1/2	11.632

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-638.356612
Energy at 298.15K	-638.361494
HF Energy	-638.356612
Nuclear repulsion energy	159.690207

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 PBEPBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3048	3.58
2	A	3016	2996	22.11
3	A	3005	2985	6.28
4	A	2951	2932	26.26
5	A	1432	1423	5.26
6	A	1406	1397	8.99
7	A	1357	1348	7.49
8	A	1273	1265	23.98
9	A	1221	1213	0.67
10	A	1170	1163	3.67
11	A	1062	1055	50.06
12	A	1013	1006	39.51
13	A	938	932	9.69
14	A	821	816	10.56
15	A	656	652	27.61
16	A	447	444	11.72
17	A	276	274	1.15
18	A	123	122	1.80

Unscaled Zero Point Vibrational Energy (zpe) 12618.1 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 12536.1 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 PBEPBE/aug-cc-pVTZ

A	B	C
0.45431	0.10605	0.09330

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.836	-0.301
C2	1.199	0.417	0.368
Cl3	-1.451	-0.286	0.064
F4	1.704	-0.754	-0.203
H5	-0.383	1.830	0.056
H6	0.027	0.857	-1.391
H7	1.953	1.211	0.227
H8	1.054	0.235	1.443

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5079	1.8044	2.3963	1.0973	1.0961	2.1389	2.1685
C2	1.5079		2.7581	1.3977	2.1435	2.1588	1.1037	1.1001
Cl3	1.8044	2.7581		3.2007	2.3709	2.3688	3.7216	2.9061
F4	2.3963	1.3977	3.2007		3.3317	2.6113	2.0266	2.0280
H5	1.0973	2.1435	2.3709	3.3317		1.7911	2.4219	2.5557
H6	1.0961	2.1588	2.3688	2.6113	1.7911		2.5394	3.0779
H7	2.1389	1.1037	3.7216	2.0266	2.4219	2.5394		1.7999
H8	2.1685	1.1001	2.9061	2.0280	2.5557	3.0779	1.7999

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	111.067	C1	C2	H7	108.991
C1	C2	H8	111.549	C2	C1	Cl3	112.446
C2	C1	H5	109.727	C2	C1	H6	111.015
Cl3	C1	H5	107.057	Cl3	C1	H6	106.964
F4	C2	H7	107.651	F4	C2	H8	107.976
H5	C1	H6	109.500	H7	C2	H8	109.519

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.197
2	C	-0.036
3	Cl	-0.232
4	F	-0.384
5	H	0.197
6	H	0.184
7	H	0.218
8	H	0.250

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

	x	y	z	Total
	0.773	2.558	0.287	2.688
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.801	2.398	1.056
y	2.398	-29.921	-0.544
z	1.056	-0.544	-29.879

Traceless
	x	y	z
x	-3.901	2.398	1.056
y	2.398	1.918	-0.544
z	1.056	-0.544	1.982

Polar
3z²-r²	3.964
x²-y²	-3.879
xy	2.398
xz	1.056
yz	-0.544

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

	x	y	z
x	7.609	0.630	0.010
y	0.630	6.440	-0.083
z	0.010	-0.083	5.866

<r²> (average value of r²) Å²

<r²>	118.368
(<r²>)^1/2	10.880

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

using model chemistry: PBEPBE/aug-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: PBEPBE/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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