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/6-311G*

	hartrees
Energy at 0K	-638.317844
Energy at 298.15K	-638.322641
HF Energy	-638.317844
Nuclear repulsion energy	155.839800

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3028	2996	21.12
2	A'	2983	2952	24.90
3	A'	1479	1464	1.81
4	A'	1454	1439	3.68
5	A'	1383	1368	3.11
6	A'	1259	1246	14.19
7	A'	1054	1043	5.82
8	A'	1018	1007	112.00
9	A'	745	737	46.53
10	A'	370	367	2.26
11	A'	231	228	11.60
12	A"	3092	3060	14.69
13	A"	3036	3005	21.54
14	A"	1272	1259	0.10
15	A"	1189	1176	0.37
16	A"	1044	1033	4.99
17	A"	780	772	1.42
18	A"	129	128	9.04

Unscaled Zero Point Vibrational Energy (zpe) 12772.4 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12639.6 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/6-311G*

A	B	C
0.99693	0.07838	0.07476

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	0.000
C2	1.002	-0.531	0.000
Cl3	-1.681	-0.052	0.000
F4	2.285	0.028	0.000
H5	0.112	1.234	0.896
H6	0.112	1.234	-0.896
H7	0.891	-1.156	0.900
H8	0.891	-1.156	-0.900

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5189	1.8075	2.3585	1.0973	1.0973	2.1743	2.1743
C2	1.5189		2.7257	1.3998	2.1704	2.1704	1.1018	1.1018
Cl3	1.8075	2.7257		3.9677	2.3822	2.3822	2.9407	2.9407
F4	2.3585	1.3998	3.9677		2.6423	2.6423	2.0389	2.0389
H5	1.0973	2.1704	2.3822	2.6423		1.7919	2.5146	3.0902
H6	1.0973	2.1704	2.3822	2.6423	1.7919		3.0902	2.5146
H7	2.1743	1.1018	2.9407	2.0389	2.5146	3.0902		1.8004
H8	2.1743	1.1018	2.9407	2.0389	3.0902	2.5146	1.8004

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	107.746	C1	C2	H7	111.129
C1	C2	H8	111.129	C2	C1	Cl3	109.749
C2	C1	H5	111.086	C2	C1	H6	111.086
Cl3	C1	H5	107.664	Cl3	C1	H6	107.664
F4	C2	H7	108.591	F4	C2	H8	108.591
H5	C1	H6	109.469	H7	C2	H8	109.570

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.556
2	C	-0.114
3	Cl	-0.074
4	F	-0.237
5	H	0.274
6	H	0.274
7	H	0.217
8	H	0.217

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

	x	y	z	Total
	0.314	0.054	0.000	0.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.779	-0.562	0.000
y	-0.562	-29.445	0.000
z	0.000	0.000	-29.962

Traceless
	x	y	z
x	-8.076	-0.562	0.000
y	-0.562	4.425	0.000
z	0.000	0.000	3.650

Polar
3z²-r²	7.301
x²-y²	-8.334
xy	-0.562
xz	0.000
yz	0.000

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

	x	y	z
x	6.644	0.382	0.000
y	0.382	4.541	0.000
z	0.000	0.000	3.979

<r²> (average value of r²) Å²

<r²>	135.872
(<r²>)^1/2	11.656

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-638.317426
Energy at 298.15K	-638.322333
HF Energy	-638.317426
Nuclear repulsion energy	159.594844

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3048	9.80
2	A	3023	2991	37.59
3	A	3013	2982	7.68
4	A	2955	2924	33.64
5	A	1458	1442	3.61
6	A	1424	1409	10.85
7	A	1387	1372	11.98
8	A	1304	1291	32.43
9	A	1244	1231	0.90
10	A	1194	1182	0.99
11	A	1075	1064	47.47
12	A	1036	1025	45.24
13	A	947	937	9.19
14	A	833	824	9.04
15	A	654	647	32.60
16	A	452	447	12.09
17	A	280	277	1.12
18	A	131	130	1.83

Unscaled Zero Point Vibrational Energy (zpe) 12743.4 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12610.8 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/6-311G*

A	B	C
0.45177	0.10628	0.09328

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.841	-0.297
C2	1.208	0.415	0.364
Cl3	-1.452	-0.285	0.064
F4	1.693	-0.761	-0.202
H5	-0.380	1.837	0.060
H6	0.031	0.864	-1.389
H7	1.962	1.209	0.206
H8	1.071	0.251	1.445

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5105	1.8098	2.3933	1.0992	1.0978	2.1371	2.1706
C2	1.5105		2.7667	1.3926	2.1530	2.1585	1.1060	1.1023
Cl3	1.8098	2.7667		3.1923	2.3770	2.3729	3.7293	2.9253
F4	2.3933	1.3926	3.1923		3.3345	2.6108	2.0295	2.0308
H5	1.0992	2.1530	2.3770	3.3345		1.7928	2.4299	2.5570
H6	1.0978	2.1585	2.3729	2.6108	1.7928		2.5286	3.0803
H7	2.1371	1.1060	3.7293	2.0295	2.4299	2.5286		1.8018
H8	2.1706	1.1023	2.9253	2.0308	2.5570	3.0803	1.8018

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	110.988	C1	C2	H7	108.541
C1	C2	H8	111.398	C2	C1	Cl3	112.563
C2	C1	H5	110.186	C2	C1	H6	110.698
Cl3	C1	H5	107.049	Cl3	C1	H6	106.824
F4	C2	H7	108.079	F4	C2	H8	108.410
H5	C1	H6	109.377	H7	C2	H8	109.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.548
2	C	-0.115
3	Cl	-0.071
4	F	-0.228
5	H	0.261
6	H	0.274
7	H	0.205
8	H	0.222

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

	x	y	z	Total
	0.989	2.609	0.275	2.803
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.753	2.265	0.898
y	2.265	-29.812	-0.444
z	0.898	-0.444	-29.883

Traceless
	x	y	z
x	-3.906	2.265	0.898
y	2.265	2.007	-0.444
z	0.898	-0.444	1.899

Polar
3z²-r²	3.798
x²-y²	-3.942
xy	2.265
xz	0.898
yz	-0.444

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

	x	y	z
x	6.151	1.025	-0.056
y	1.025	4.922	-0.206
z	-0.056	-0.206	4.200

<r²> (average value of r²) Å²

<r²>	118.380
(<r²>)^1/2	10.880

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

using model chemistry: PBEPBE/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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