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/6-31G**

	hartrees
Energy at 0K	-638.575331
Energy at 298.15K	-638.580089
HF Energy	-638.575331
Nuclear repulsion energy	154.522903

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3030	3007	16.96
2	A'	2974	2951	25.81
3	A'	1494	1483	0.40
4	A'	1468	1457	3.14
5	A'	1387	1377	4.73
6	A'	1247	1237	18.63
7	A'	1030	1022	5.20
8	A'	1016	1008	97.25
9	A'	713	708	48.78
10	A'	362	359	1.73
11	A'	231	229	11.31
12	A"	3096	3072	12.41
13	A"	3024	3000	27.29
14	A"	1264	1254	0.01
15	A"	1184	1175	0.87
16	A"	1032	1024	2.38
17	A"	779	773	0.87
18	A"	127	126	8.27

Unscaled Zero Point Vibrational Energy (zpe) 12728.2 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 12630.2 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 BLYP/6-31G**

A	B	C
0.98582	0.07687	0.07333

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.615	0.000
C2	1.024	-0.523	0.000
Cl3	-1.700	-0.076	0.000
F4	2.303	0.063	0.000
H5	0.099	1.239	0.897
H6	0.099	1.239	-0.897
H7	0.914	-1.152	0.899
H8	0.914	-1.152	-0.899

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5302	1.8345	2.3682	1.0974	1.0974	2.1831	2.1831
C2	1.5302		2.7599	1.4068	2.1825	2.1825	1.1027	1.1027
Cl3	1.8345	2.7599		4.0051	2.4013	2.4013	2.9667	2.9667
F4	2.3682	1.4068	4.0051		2.6546	2.6546	2.0523	2.0523
H5	1.0974	2.1825	2.4013	2.6546		1.7947	2.5262	3.0996
H6	1.0974	2.1825	2.4013	2.6546	1.7947		3.0996	2.5262
H7	2.1831	1.1027	2.9667	2.0523	2.5262	3.0996		1.7976
H8	2.1831	1.1027	2.9667	2.0523	3.0996	2.5262	1.7976

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	107.399	C1	C2	H7	110.977
C1	C2	H8	110.977	C2	C1	Cl3	109.891
C2	C1	H5	111.251	C2	C1	H6	111.251
Cl3	C1	H5	107.291	Cl3	C1	H6	107.291
F4	C2	H7	109.125	F4	C2	H8	109.125
H5	C1	H6	109.708	H7	C2	H8	109.189

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.284
2	C	0.145
3	Cl	-0.089
4	F	-0.289
5	H	0.155
6	H	0.155
7	H	0.103
8	H	0.103

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

	x	y	z	Total
	0.456	0.130	0.000	0.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.769	-0.694	0.000
y	-0.694	-28.827	0.000
z	0.000	0.000	-29.505

Traceless
	x	y	z
x	-7.603	-0.694	0.000
y	-0.694	4.310	0.000
z	0.000	0.000	3.293

Polar
3z²-r²	6.586
x²-y²	-7.942
xy	-0.694
xz	0.000
yz	0.000

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

	x	y	z
x	6.390	0.388	0.000
y	0.388	4.350	0.000
z	0.000	0.000	3.989

<r²> (average value of r²) Å²

<r²>	137.614
(<r²>)^1/2	11.731

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-638.574812
Energy at 298.15K	-638.579680
HF Energy	-638.574812
Nuclear repulsion energy	158.496172

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3059	9.30
2	A	3020	2996	22.97
3	A	3002	2979	21.53
4	A	2936	2914	35.72
5	A	1474	1463	2.55
6	A	1440	1429	7.21
7	A	1393	1383	16.57
8	A	1299	1289	36.43
9	A	1236	1226	0.98
10	A	1186	1177	2.48
11	A	1065	1057	48.16
12	A	1032	1024	29.33
13	A	934	927	5.75
14	A	832	825	7.88
15	A	628	623	31.94
16	A	448	444	12.92
17	A	276	274	1.00
18	A	128	127	1.61

Unscaled Zero Point Vibrational Energy (zpe) 12704.3 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 12606.5 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 BLYP/6-31G**

A	B	C
0.44024	0.10554	0.09218

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.073	0.859	-0.296
C2	1.228	0.417	0.360
Cl3	-1.461	-0.286	0.065
F4	1.685	-0.780	-0.201
H5	-0.371	1.849	0.075
H6	0.031	0.889	-1.389
H7	1.987	1.204	0.188
H8	1.097	0.277	1.447

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5224	1.8355	2.4052	1.0992	1.0978	2.1442	2.1783
C2	1.5224		2.7948	1.3986	2.1660	2.1711	1.1077	1.1033
Cl3	1.8355	2.7948		3.1963	2.3972	2.3920	3.7588	2.9614
F4	2.4052	1.3986	3.1963		3.3495	2.6327	2.0440	2.0443
H5	1.0992	2.1660	2.3972	3.3495		1.7964	2.4482	2.5516
H6	1.0978	2.1711	2.3920	2.6327	1.7964		2.5322	3.0904
H7	2.1442	1.1077	3.7588	2.0440	2.4482	2.5322		1.7993
H8	2.1783	1.1033	2.9614	2.0443	2.5516	3.0904	1.7993

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	110.789	C1	C2	H7	108.194
C1	C2	H8	111.113	C2	C1	Cl3	112.340
C2	C1	H5	110.387	C2	C1	H6	110.873
Cl3	C1	H5	106.847	Cl3	C1	H6	106.538
F4	C2	H7	108.730	F4	C2	H8	109.022
H5	C1	H6	109.699	H7	C2	H8	108.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.278
2	C	0.148
3	Cl	-0.084
4	F	-0.279
5	H	0.141
6	H	0.156
7	H	0.091
8	H	0.105

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

	x	y	z	Total
	1.053	2.497	0.198	2.717
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.929	2.010	0.887
y	2.010	-29.227	-0.418
z	0.887	-0.418	-29.342

Traceless
	x	y	z
x	-3.644	2.010	0.887
y	2.010	1.908	-0.418
z	0.887	-0.418	1.736

Polar
3z²-r²	3.472
x²-y²	-3.702
xy	2.010
xz	0.887
yz	-0.418

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

	x	y	z
x	5.911	0.920	-0.093
y	0.920	4.784	-0.136
z	-0.093	-0.136	4.110

<r²> (average value of r²) Å²

<r²>	119.151
(<r²>)^1/2	10.916

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

using model chemistry: BLYP/6-31G**

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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