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 B3LYP/CEP-121G

	hartrees
Energy at 0K	-52.775310
Energy at 298.15K	-52.780072
HF Energy	-52.775310
Nuclear repulsion energy	66.122225

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3011	17.12
2	A'	3059	2981	20.22
3	A'	1522	1483	3.73
4	A'	1501	1463	4.08
5	A'	1407	1371	1.55
6	A'	1290	1257	16.34
7	A'	1078	1051	9.86
8	A'	953	929	92.98
9	A'	701	683	53.18
10	A'	352	343	3.00
11	A'	227	221	18.87
12	A"	3182	3101	18.49
13	A"	3137	3057	14.69
14	A"	1289	1256	0.00
15	A"	1184	1154	0.84
16	A"	1047	1020	2.20
17	A"	807	787	1.19
18	A"	116	113	15.36

Unscaled Zero Point Vibrational Energy (zpe) 12970.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12640.2 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 B3LYP/CEP-121G

A	B	C
0.96006	0.07415	0.07072

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.636	0.000
C2	1.031	-0.497	0.000
Cl3	-1.728	-0.138	0.000
F4	2.349	0.138	0.000
H5	0.062	1.249	0.899
H6	0.062	1.249	-0.899
H7	0.969	-1.113	0.901
H8	0.969	-1.113	-0.901

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5314	1.8937	2.4008	1.0904	1.0904	2.1932	2.1932
C2	1.5314		2.7824	1.4624	2.1902	2.1902	1.0938	1.0938
Cl3	1.8937	2.7824		4.0862	2.4367	2.4367	3.0063	3.0063
F4	2.4008	1.4624	4.0862		2.6973	2.6973	2.0690	2.0690
H5	1.0904	2.1902	2.4367	2.6973		1.7986	2.5309	3.1060
H6	1.0904	2.1902	2.4367	2.6973	1.7986		3.1060	2.5309
H7	2.1932	1.0938	3.0063	2.0690	2.5309	3.1060		1.8025
H8	2.1932	1.0938	3.0063	2.0690	3.1060	2.5309	1.8025

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	106.608	C1	C2	H7	112.253
C1	C2	H8	112.253	C2	C1	Cl3	108.187
C2	C1	H5	112.219	C2	C1	H6	112.219
Cl3	C1	H5	106.347	Cl3	C1	H6	106.347
F4	C2	H7	107.197	F4	C2	H8	107.197
H5	C1	H6	111.124	H7	C2	H8	110.971

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.465
2	C	0.008
3	Cl	-0.031
4	F	-0.274
5	H	0.218
6	H	0.218
7	H	0.164
8	H	0.164

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

	x	y	z	Total
	-0.068	-0.017	0.000	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.244	-1.747	0.000
y	-1.747	-28.262	0.000
z	0.000	0.000	-28.957

Traceless
	x	y	z
x	-11.635	-1.747	0.000
y	-1.747	6.338	0.000
z	0.000	0.000	5.296

Polar
3z²-r²	10.593
x²-y²	-11.982
xy	-1.747
xz	0.000
yz	0.000

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

	x	y	z
x	6.803	0.734	0.000
y	0.734	4.336	0.000
z	0.000	0.000	3.761

<r²> (average value of r²) Å²

<r²>	97.659
(<r²>)^1/2	9.882

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-52.773565
Energy at 298.15K	-52.778442
HF Energy	-52.773565
Nuclear repulsion energy	67.166658

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3077	11.09
2	A	3112	3032	20.67
3	A	3070	2992	18.59
4	A	3022	2945	26.17
5	A	1499	1461	4.68
6	A	1471	1434	10.97
7	A	1413	1377	10.12
8	A	1333	1299	34.70
9	A	1243	1211	0.66
10	A	1191	1160	0.70
11	A	1084	1057	16.99
12	A	1018	992	40.33
13	A	964	939	19.02
14	A	831	810	19.17
15	A	617	602	33.54
16	A	438	427	18.28
17	A	275	268	1.75
18	A	118	115	3.66

Unscaled Zero Point Vibrational Energy (zpe) 12928.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12598.7 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 B3LYP/CEP-121G

A	B	C
0.43216	0.09992	0.08823

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.860	-0.324
C2	1.221	0.432	0.398
Cl3	-1.502	-0.286	0.066
F4	1.752	-0.775	-0.211
H5	-0.366	1.855	0.002
H6	0.074	0.828	-1.408
H7	1.992	1.206	0.284
H8	1.048	0.213	1.457

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5234	1.8903	2.4360	1.0935	1.0913	2.1591	2.1900
C2	1.5234		2.8352	1.4525	2.1674	2.1761	1.0990	1.0944
Cl3	1.8903	2.8352		3.3018	2.4248	2.4284	3.8057	2.9473
F4	2.4360	1.4525	3.3018		3.3830	2.6115	2.0561	2.0622
H5	1.0935	2.1674	2.4248	3.3830		1.7988	2.4616	2.6092
H6	1.0913	2.1761	2.4284	2.6115	1.7988		2.5858	3.0877
H7	2.1591	1.0990	3.8057	2.0561	2.4616	2.5858		1.8033
H8	2.1900	1.0944	2.9473	2.0622	2.6092	3.0877	1.8033

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	109.857	C1	C2	H7	109.782
C1	C2	H8	112.535	C2	C1	Cl3	111.863
C2	C1	H5	110.767	C2	C1	H6	111.596
Cl3	C1	H5	105.587	Cl3	C1	H6	105.939
F4	C2	H7	106.558	F4	C2	H8	107.299
H5	C1	H6	110.835	H7	C2	H8	110.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.461
2	C	0.002
3	Cl	-0.022
4	F	-0.265
5	H	0.198
6	H	0.221
7	H	0.154
8	H	0.173

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

	x	y	z	Total
	0.932	3.415	0.470	3.571
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.278	3.126	1.548
y	3.126	-29.198	-0.634
z	1.548	-0.634	-28.751

Traceless
	x	y	z
x	-5.303	3.126	1.548
y	3.126	2.316	-0.634
z	1.548	-0.634	2.987

Polar
3z²-r²	5.974
x²-y²	-5.079
xy	3.126
xz	1.548
yz	-0.634

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

	x	y	z
x	6.048	1.088	-0.210
y	1.088	4.873	-0.181
z	-0.210	-0.181	3.973

<r²> (average value of r²) Å²

<r²>	87.338
(<r²>)^1/2	9.345

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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