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 LSDA/6-31G

	hartrees
Energy at 0K	-636.543747
Energy at 298.15K	-636.548528
HF Energy	-636.543747
Nuclear repulsion energy	154.842091

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3006	6.84
2	A'	3008	2947	16.35
3	A'	1498	1467	5.46
4	A'	1473	1443	7.17
5	A'	1378	1350	1.09
6	A'	1257	1232	6.27
7	A'	1117	1094	9.70
8	A'	1031	1010	65.46
9	A'	730	715	40.21
10	A'	366	358	2.19
11	A'	223	219	16.59
12	A"	3147	3083	3.85
13	A"	3069	3007	16.67
14	A"	1274	1248	0.32
15	A"	1167	1144	0.25
16	A"	1033	1012	2.40
17	A"	803	787	3.46
18	A"	125	123	11.70

Unscaled Zero Point Vibrational Energy (zpe) 12884.1 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 12622.5 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 LSDA/6-31G

A	B	C
0.98333	0.07766	0.07404

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	1.012	-0.482	0.000
Cl3	-1.688	-0.136	0.000
F4	2.294	0.134	0.000
H5	0.075	1.248	0.901
H6	0.075	1.248	-0.901
H7	0.915	-1.114	0.900
H8	0.915	-1.114	-0.900

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.4979	1.8511	2.3455	1.0993	1.0993	2.1594	2.1594
C2	1.4979		2.7224	1.4219	2.1635	2.1635	1.1043	1.1043
Cl3	1.8511	2.7224		3.9915	2.4164	2.4164	2.9231	2.9231
F4	2.3455	1.4219	3.9915		2.6411	2.6411	2.0658	2.0658
H5	1.0993	2.1635	2.4164	2.6411		1.8016	2.5067	3.0867
H6	1.0993	2.1635	2.4164	2.6411	1.8016		3.0867	2.5067
H7	2.1594	1.1043	2.9231	2.0658	2.5067	3.0867		1.8006
H8	2.1594	1.1043	2.9231	2.0658	3.0867	2.5067	1.8006

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	106.866	C1	C2	H7	111.266
C1	C2	H8	111.266	C2	C1	Cl3	108.304
C2	C1	H5	111.909	C2	C1	H6	111.909
Cl3	C1	H5	107.212	Cl3	C1	H6	107.212
F4	C2	H7	109.071	F4	C2	H8	109.071
H5	C1	H6	110.054	H7	C2	H8	109.232

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.545
2	C	-0.024
3	Cl	-0.010
4	F	-0.297
5	H	0.245
6	H	0.245
7	H	0.194
8	H	0.194

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

	x	y	z	Total
	0.264	0.117	0.000	0.289
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.723	-1.321	0.000
y	-1.321	-28.770	0.000
z	0.000	0.000	-29.462

Traceless
	x	y	z
x	-9.608	-1.321	0.000
y	-1.321	5.323	0.000
z	0.000	0.000	4.285

Polar
3z²-r²	8.570
x²-y²	-9.954
xy	-1.321
xz	0.000
yz	0.000

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

	x	y	z
x	6.121	0.626	0.000
y	0.626	3.999	0.000
z	0.000	0.000	3.557

<r²> (average value of r²) Å²

<r²>	136.872
(<r²>)^1/2	11.699

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-636.543516
Energy at 298.15K	-636.548415
HF Energy	-636.543516
Nuclear repulsion energy	159.026452

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3069	1.83
2	A	3058	2996	12.98
3	A	3045	2983	8.47
4	A	2975	2915	19.33
5	A	1471	1441	7.42
6	A	1442	1412	18.03
7	A	1387	1359	8.45
8	A	1304	1278	20.87
9	A	1234	1209	1.05
10	A	1184	1160	1.56
11	A	1118	1096	27.93
12	A	1035	1014	24.97
13	A	970	951	15.54
14	A	848	831	5.00
15	A	644	631	28.00
16	A	446	437	15.15
17	A	284	278	1.67
18	A	123	121	2.26

Unscaled Zero Point Vibrational Energy (zpe) 12850.7 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 12589.8 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 LSDA/6-31G

A	B	C
0.43149	0.10820	0.09394

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

Geometric Data calculated at LSDA/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.044	0.869	-0.302
C2	1.207	0.422	0.367
Cl3	-1.448	-0.282	0.065
F4	1.653	-0.795	-0.201
H5	-0.353	1.865	0.052
H6	0.067	0.876	-1.397
H7	1.993	1.190	0.215
H8	1.053	0.271	1.450

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.4882	1.8524	2.3794	1.1010	1.1000	2.1261	2.1527
C2	1.4882		2.7639	1.4147	2.1484	2.1484	1.1086	1.1048
Cl3	1.8524	2.7639		3.1549	2.4100	2.4028	3.7456	2.9125
F4	2.3794	1.4147	3.1549		3.3411	2.5956	2.0558	2.0548
H5	1.1010	2.1484	2.4100	3.3411		1.8041	2.4465	2.5438
H6	1.1000	2.1484	2.4028	2.5956	1.8041		2.5307	3.0729
H7	2.1261	1.1086	3.7456	2.0558	2.4465	2.5307		1.8032
H8	2.1527	1.1048	2.9125	2.0548	2.5438	3.0729	1.8032

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	110.081	C1	C2	H7	109.042
C1	C2	H8	111.380	C2	C1	Cl3	111.193
C2	C1	H5	111.272	C2	C1	H6	111.330
Cl3	C1	H5	106.590	Cl3	C1	H6	106.123
F4	C2	H7	108.511	F4	C2	H8	108.665
H5	C1	H6	110.107	H7	C2	H8	109.108

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.538
2	C	-0.025
3	Cl	-0.003
4	F	-0.290
5	H	0.228
6	H	0.247
7	H	0.185
8	H	0.197

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

	x	y	z	Total
	1.129	3.078	0.301	3.292
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.602	2.470	1.169
y	2.470	-29.463	-0.481
z	1.169	-0.481	-29.261

Traceless
	x	y	z
x	-4.240	2.470	1.169
y	2.470	1.969	-0.481
z	1.169	-0.481	2.271

Polar
3z²-r²	4.542
x²-y²	-4.139
xy	2.470
xz	1.169
yz	-0.481

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

	x	y	z
x	5.572	1.033	-0.146
y	1.033	4.507	-0.134
z	-0.146	-0.134	3.701

<r²> (average value of r²) Å²

<r²>	117.714
(<r²>)^1/2	10.850

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

using model chemistry: LSDA/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: LSDA/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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