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/6-311G*

	hartrees
Energy at 0K	-638.317857
Energy at 298.15K	-638.322656
HF Energy	-638.317857
Nuclear repulsion energy	155.844010

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	2996	21.17
2	A'	2983	2952	24.90
3	A'	1479	1464	1.81
4	A'	1455	1440	3.74
5	A'	1386	1371	3.05
6	A'	1262	1249	14.37
7	A'	1054	1043	5.75
8	A'	1018	1007	111.84
9	A'	745	737	46.59
10	A'	370	367	2.26
11	A'	231	228	11.61
12	A"	3092	3060	14.70
13	A"	3036	3005	21.57
14	A"	1275	1262	0.10
15	A"	1190	1178	0.35
16	A"	1045	1034	4.99
17	A"	783	775	1.44
18	A"	129	128	9.05

Unscaled Zero Point Vibrational Energy (zpe) 12780.5 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12647.5 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 PBEPBEultrafine/6-311G*

A	B	C
0.99709	0.07838	0.07476

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

Geometric Data calculated at PBEPBEultrafine/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	0.027	0.000
H5	0.112	1.234	0.896
H6	0.112	1.234	-0.896
H7	0.891	-1.157	0.900
H8	0.891	-1.157	-0.900

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5189	1.8073	2.3586	1.0973	1.0973	2.1743	2.1743
C2	1.5189		2.7257	1.3998	2.1703	2.1703	1.1019	1.1019
Cl3	1.8073	2.7257		3.9676	2.3820	2.3820	2.9407	2.9407
F4	2.3586	1.3998	3.9676		2.6424	2.6424	2.0388	2.0388
H5	1.0973	2.1703	2.3820	2.6424		1.7918	2.5146	3.0902
H6	1.0973	2.1703	2.3820	2.6424	1.7918		3.0902	2.5146
H7	2.1743	1.1019	2.9407	2.0388	2.5146	3.0902		1.8003
H8	2.1743	1.1019	2.9407	2.0388	3.0902	2.5146	1.8003

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	107.757	C1	C2	H7	111.130
C1	C2	H8	111.130	C2	C1	Cl3	109.759
C2	C1	H5	111.084	C2	C1	H6	111.084
Cl3	C1	H5	107.666	Cl3	C1	H6	107.666
F4	C2	H7	108.590	F4	C2	H8	108.590
H5	C1	H6	109.461	H7	C2	H8	109.558

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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
	0.313	0.054	0.000	0.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.778	-0.561	0.000
y	-0.561	-29.445	0.000
z	0.000	0.000	-29.962

Traceless
	x	y	z
x	-8.074	-0.561	0.000
y	-0.561	4.425	0.000
z	0.000	0.000	3.649

Polar
3z²-r²	7.298
x²-y²	-8.333
xy	-0.561
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	0.381	0.000
y	0.381	4.541	0.000
z	0.000	0.000	3.979

<r²> (average value of r²) Å²

<r²>	135.869
(<r²>)^1/2	11.656

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-638.317428
Energy at 298.15K	-638.322338
HF Energy	-638.317428
Nuclear repulsion energy	159.609591

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3047	9.86
2	A	3022	2991	37.50
3	A	3012	2981	7.78
4	A	2954	2923	33.68
5	A	1457	1442	3.58
6	A	1424	1409	10.88
7	A	1387	1372	11.94
8	A	1305	1291	32.42
9	A	1245	1232	0.90
10	A	1195	1182	0.96
11	A	1075	1063	47.84
12	A	1036	1026	44.94
13	A	947	937	9.12
14	A	833	824	9.02
15	A	653	646	32.58
16	A	452	448	12.12
17	A	281	278	1.13
18	A	132	131	1.82

Unscaled Zero Point Vibrational Energy (zpe) 12743.3 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 PBEPBEultrafine/6-311G*

A	B	C
0.45149	0.10635	0.09332

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

Geometric Data calculated at PBEPBEultrafine/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	0.363
Cl3	-1.451	-0.285	0.064
F4	1.692	-0.762	-0.202
H5	-0.380	1.837	0.062
H6	0.030	0.866	-1.389
H7	1.963	1.208	0.204
H8	1.072	0.252	1.445

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5105	1.8096	2.3934	1.0992	1.0978	2.1372	2.1704
C2	1.5105		2.7665	1.3926	2.1529	2.1585	1.1060	1.1023
Cl3	1.8096	2.7665		3.1909	2.3771	2.3727	3.7292	2.9256
F4	2.3934	1.3926	3.1909		3.3346	2.6117	2.0295	2.0306
H5	1.0992	2.1529	2.3771	3.3346		1.7929	2.4304	2.5560
H6	1.0978	2.1585	2.3727	2.6117	1.7929		2.5282	3.0803
H7	2.1372	1.1060	3.7292	2.0295	2.4304	2.5282		1.8019
H8	2.1704	1.1023	2.9256	2.0306	2.5560	3.0803	1.8019

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	110.995	C1	C2	H7	108.547
C1	C2	H8	111.381	C2	C1	Cl3	112.555
C2	C1	H5	110.174	C2	C1	H6	110.698
Cl3	C1	H5	107.066	Cl3	C1	H6	106.818
F4	C2	H7	108.086	F4	C2	H8	108.399
H5	C1	H6	109.386	H7	C2	H8	109.365

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	2.610	0.274	2.804
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.747	2.266	0.896
y	2.266	-29.811	-0.443
z	0.896	-0.443	-29.885

Traceless
	x	y	z
x	-3.899	2.266	0.896
y	2.266	2.005	-0.443
z	0.896	-0.443	1.894

Polar
3z²-r²	3.789
x²-y²	-3.936
xy	2.266
xz	0.896
yz	-0.443

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

	x	y	z
x	6.150	1.025	-0.056
y	1.025	4.923	-0.206
z	-0.056	-0.206	4.200

<r²> (average value of r²) Å²

<r²>	118.343
(<r²>)^1/2	10.879

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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