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/3-21G*

	hartrees
Energy at 0K	-633.570399
Energy at 298.15K	-633.575224
HF Energy	-633.570399
Nuclear repulsion energy	156.837441

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	2986	7.36
2	A'	2965	2912	19.64
3	A'	1519	1492	3.35
4	A'	1483	1456	8.37
5	A'	1399	1374	3.02
6	A'	1262	1239	6.12
7	A'	1097	1077	58.47
8	A'	1065	1046	4.81
9	A'	758	745	35.16
10	A'	369	362	1.08
11	A'	222	218	13.29
12	A"	3106	3050	2.79
13	A"	3009	2955	22.72
14	A"	1300	1277	0.88
15	A"	1194	1173	0.00
16	A"	1049	1030	2.82
17	A"	811	796	3.80
18	A"	135	133	8.77

Unscaled Zero Point Vibrational Energy (zpe) 12892.5 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 12660.4 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/3-21G*

A	B	C
0.99268	0.07998	0.07619

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	0.983	-0.531	0.000
Cl3	-1.661	-0.050	0.000
F4	2.272	0.020	0.000
H5	0.130	1.237	0.899
H6	0.130	1.237	-0.899
H7	0.816	-1.158	0.898
H8	0.816	-1.158	-0.898

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5102	1.7890	2.3484	1.1009	1.1009	2.1487	2.1487
C2	1.5102		2.6870	1.4017	2.1593	2.1593	1.1076	1.1076
Cl3	1.7890	2.6870		3.9330	2.3819	2.3819	2.8578	2.8578
F4	2.3484	1.4017	3.9330		2.6220	2.6220	2.0768	2.0768
H5	1.1009	2.1593	2.3819	2.6220		1.7983	2.4914	3.0718
H6	1.1009	2.1593	2.3819	2.6220	1.7983		3.0718	2.4914
H7	2.1487	1.1076	2.8578	2.0768	2.4914	3.0718		1.7956
H8	2.1487	1.1076	2.8578	2.0768	3.0718	2.4914	1.7956

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	107.449	C1	C2	H7	109.361
C1	C2	H8	109.361	C2	C1	Cl3	108.768
C2	C1	H5	110.591	C2	C1	H6	110.591
Cl3	C1	H5	108.664	Cl3	C1	H6	108.664
F4	C2	H7	111.172	F4	C2	H8	111.172
H5	C1	H6	109.513	H7	C2	H8	108.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.595
2	C	-0.136
3	Cl	-0.035
4	F	-0.249
5	H	0.281
6	H	0.281
7	H	0.227
8	H	0.227

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

	x	y	z	Total
	0.366	0.125	0.000	0.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.935	-0.423	0.000
y	-0.423	-28.817	0.000
z	0.000	0.000	-29.518

Traceless
	x	y	z
x	-7.767	-0.423	0.000
y	-0.423	4.410	0.000
z	0.000	0.000	3.358

Polar
3z²-r²	6.715
x²-y²	-8.118
xy	-0.423
xz	0.000
yz	0.000

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

	x	y	z
x	5.755	0.420	0.000
y	0.420	3.967	0.000
z	0.000	0.000	3.640

<r²> (average value of r²) Å²

<r²>	133.308
(<r²>)^1/2	11.546

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-633.570098
Energy at 298.15K	-633.575021
HF Energy	-633.570098
Nuclear repulsion energy	161.737816

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3043	1.54
2	A	3035	2981	10.06
3	A	2992	2938	19.62
4	A	2939	2886	25.82
5	A	1500	1473	5.20
6	A	1455	1429	16.42
7	A	1410	1385	10.36
8	A	1323	1299	12.53
9	A	1250	1227	2.47
10	A	1219	1197	2.08
11	A	1122	1102	41.80
12	A	1058	1039	9.39
13	A	971	954	7.29
14	A	855	840	1.65
15	A	677	665	24.86
16	A	454	446	11.55
17	A	280	275	1.14
18	A	119	117	1.69

Unscaled Zero Point Vibrational Energy (zpe) 12878.3 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 12646.5 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/3-21G*

A	B	C
0.42680	0.11572	0.09881

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	0.879	-0.290
C2	1.204	0.425	0.342
Cl3	-1.394	-0.288	0.067
F4	1.585	-0.807	-0.194
H5	-0.378	1.866	0.099
H6	0.026	0.923	-1.385
H7	1.978	1.197	0.144
H8	1.064	0.344	1.438

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5019	1.7925	2.3723	1.1017	1.1015	2.1276	2.1409
C2	1.5019		2.7072	1.3964	2.1539	2.1490	1.1113	1.1078
Cl3	1.7925	2.7072		3.0349	2.3819	2.3647	3.6846	2.8845
F4	2.3723	1.3964	3.0349		3.3296	2.6156	2.0699	2.0642
H5	1.1017	2.1539	2.3819	3.3296		1.8042	2.4493	2.4882
H6	1.1015	2.1490	2.3647	2.6156	1.8042		2.4943	3.0633
H7	2.1276	1.1113	3.6846	2.0699	2.4493	2.4943		1.7990
H8	2.1409	1.1078	2.8845	2.0642	2.4882	3.0633	1.7990

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	109.816	C1	C2	H7	108.082
C1	C2	H8	109.307	C2	C1	Cl3	110.213
C2	C1	H5	110.701	C2	C1	H6	110.320
Cl3	C1	H5	108.403	Cl3	C1	H6	107.169
F4	C2	H7	110.753	F4	C2	H8	110.502
H5	C1	H6	109.951	H7	C2	H8	108.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.591
2	C	-0.135
3	Cl	-0.026
4	F	-0.243
5	H	0.265
6	H	0.283
7	H	0.219
8	H	0.229

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

	x	y	z	Total
	1.058	2.630	0.188	2.841
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.647	2.152	0.798
y	2.152	-29.228	-0.378
z	0.798	-0.378	-29.371

Traceless
	x	y	z
x	-3.348	2.152	0.798
y	2.152	1.781	-0.378
z	0.798	-0.378	1.567

Polar
3z²-r²	3.134
x²-y²	-3.419
xy	2.152
xz	0.798
yz	-0.378

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

	x	y	z
x	5.246	0.899	-0.106
y	0.899	4.458	-0.108
z	-0.106	-0.108	3.753

<r²> (average value of r²) Å²

<r²>	113.061
(<r²>)^1/2	10.633

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

using model chemistry: LSDA/3-21G*

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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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