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 BLYP/6-311G*

	hartrees
Energy at 0K	-638.657062
Energy at 298.15K	-638.661814
HF Energy	-638.657062
Nuclear repulsion energy	154.403915

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3024	3017	21.24
2	A'	2981	2973	25.01
3	A'	1489	1486	1.35
4	A'	1466	1462	3.00
5	A'	1385	1382	2.79
6	A'	1262	1258	18.22
7	A'	1030	1028	4.56
8	A'	974	971	109.92
9	A'	704	702	52.55
10	A'	360	359	2.35
11	A'	231	231	12.10
12	A"	3086	3079	16.84
13	A"	3031	3023	22.54
14	A"	1273	1270	0.11
15	A"	1186	1183	0.48
16	A"	1040	1038	4.84
17	A"	784	782	1.19
18	A"	126	125	9.69

Unscaled Zero Point Vibrational Energy (zpe) 12715.6 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12683.8 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 BLYP/6-311G*

A	B	C
0.98843	0.07668	0.07317

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	1.020	-0.521	0.000
Cl3	-1.702	-0.079	0.000
F4	2.307	0.068	0.000
H5	0.094	1.235	0.896
H6	0.094	1.235	-0.896
H7	0.929	-1.146	0.900
H8	0.929	-1.146	-0.900

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5262	1.8373	2.3705	1.0947	1.0947	2.1833	2.1833
C2	1.5262		2.7579	1.4148	2.1787	2.1787	1.0991	1.0991
Cl3	1.8373	2.7579		4.0112	2.3992	2.3992	2.9776	2.9776
F4	2.3705	1.4148	4.0112		2.6574	2.6574	2.0449	2.0449
H5	1.0947	2.1787	2.3992	2.6574		1.7919	2.5230	3.0969
H6	1.0947	2.1787	2.3992	2.6574	1.7919		3.0969	2.5230
H7	2.1833	1.0991	2.9776	2.0449	2.5230	3.0969		1.7998
H8	2.1833	1.0991	2.9776	2.0449	3.0969	2.5230	1.7998

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	107.358	C1	C2	H7	111.500
C1	C2	H8	111.500	C2	C1	Cl3	109.812
C2	C1	H5	111.398	C2	C1	H6	111.398
Cl3	C1	H5	107.092	Cl3	C1	H6	107.092
F4	C2	H7	108.210	F4	C2	H8	108.210
H5	C1	H6	109.864	H7	C2	H8	109.918

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.497
2	C	-0.074
3	Cl	-0.095
4	F	-0.254
5	H	0.256
6	H	0.256
7	H	0.203
8	H	0.203

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

	x	y	z	Total
	0.335	0.039	0.000	0.337
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.360	-0.773	0.000
y	-0.773	-29.626	0.000
z	0.000	0.000	-30.155

Traceless
	x	y	z
x	-8.470	-0.773	0.000
y	-0.773	4.632	0.000
z	0.000	0.000	3.838

Polar
3z²-r²	7.675
x²-y²	-8.734
xy	-0.773
xz	0.000
yz	0.000

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

	x	y	z
x	6.832	0.443	0.000
y	0.443	4.554	0.000
z	0.000	0.000	3.982

<r²> (average value of r²) Å²

<r²>	138.486
(<r²>)^1/2	11.768

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-638.656345
Energy at 298.15K	-638.661211
HF Energy	-638.656345
Nuclear repulsion energy	158.155568

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	3062	11.63
2	A	3014	3006	36.71
3	A	3005	2997	10.22
4	A	2943	2936	34.89
5	A	1468	1464	2.62
6	A	1437	1434	8.74
7	A	1391	1388	12.44
8	A	1306	1303	36.52
9	A	1240	1237	0.83
10	A	1189	1186	0.66
11	A	1053	1051	17.57
12	A	1016	1014	71.81
13	A	936	933	7.72
14	A	825	823	12.58
15	A	618	617	34.96
16	A	448	447	13.63
17	A	277	277	1.25
18	A	128	128	1.99

Unscaled Zero Point Vibrational Energy (zpe) 12682.6 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12650.9 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 BLYP/6-311G*

A	B	C
0.44630	0.10380	0.09126

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.072	0.848	-0.302
C2	1.219	0.417	0.370
Cl3	-1.472	-0.285	0.065
F4	1.713	-0.766	-0.204
H5	-0.375	1.842	0.051
H6	0.038	0.861	-1.391
H7	1.976	1.207	0.218
H8	1.079	0.245	1.447

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5181	1.8381	2.4088	1.0970	1.0954	2.1434	2.1793
C2	1.5181		2.7980	1.4053	2.1617	2.1667	1.1043	1.0999
Cl3	1.8381	2.7980		3.2319	2.3930	2.3902	3.7602	2.9496
F4	2.4088	1.4053	3.2319		3.3507	2.6194	2.0350	2.0374
H5	1.0970	2.1617	2.3930	3.3507		1.7931	2.4414	2.5720
H6	1.0954	2.1667	2.3902	2.6194	1.7931		2.5429	3.0858
H7	2.1434	1.1043	3.7602	2.0350	2.4414	2.5429		1.8005
H8	2.1793	1.0999	2.9496	2.0374	2.5720	3.0858	1.8005

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	110.913	C1	C2	H7	108.615
C1	C2	H8	111.701	C2	C1	Cl3	112.612
C2	C1	H5	110.469	C2	C1	H6	110.971
Cl3	C1	H5	106.492	Cl3	C1	H6	106.370
F4	C2	H7	107.768	F4	C2	H8	108.215
H5	C1	H6	109.744	H7	C2	H8	109.546

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.490
2	C	-0.073
3	Cl	-0.090
4	F	-0.244
5	H	0.242
6	H	0.256
7	H	0.191
8	H	0.208

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

	x	y	z	Total
	1.031	2.685	0.298	2.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.144	2.359	0.961
y	2.359	-30.035	-0.454
z	0.961	-0.454	-30.066

Traceless
	x	y	z
x	-4.094	2.359	0.961
y	2.359	2.070	-0.454
z	0.961	-0.454	2.024

Polar
3z²-r²	4.047
x²-y²	-4.109
xy	2.359
xz	0.961
yz	-0.454

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

	x	y	z
x	6.278	1.069	-0.072
y	1.069	4.964	-0.207
z	-0.072	-0.207	4.208

<r²> (average value of r²) Å²

<r²>	120.589
(<r²>)^1/2	10.981

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

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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