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 HF/6-311G*

	hartrees
Energy at 0K	-637.046419
Energy at 298.15K	-637.051472
HF Energy	-637.046419
Nuclear repulsion energy	157.829866

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	2965	29.46
2	A'	3257	2945	25.12
3	A'	1664	1505	0.70
4	A'	1635	1478	8.90
5	A'	1573	1423	6.11
6	A'	1421	1285	25.48
7	A'	1169	1057	149.31
8	A'	1147	1037	14.12
9	A'	827	748	76.20
10	A'	411	372	3.48
11	A'	265	239	14.18
12	A"	3346	3026	26.52
13	A"	3308	2992	21.07
14	A"	1429	1293	0.91
15	A"	1344	1216	2.49
16	A"	1170	1058	4.75
17	A"	858	776	0.22
18	A"	141	128	13.01

Unscaled Zero Point Vibrational Energy (zpe) 14121.2 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 12771.2 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 HF/6-311G*

A	B	C
1.01931	0.08025	0.07651

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	0.000
C2	1.002	-0.523	0.000
Cl3	-1.664	-0.055	0.000
F4	2.252	0.027	0.000
H5	0.105	1.222	0.881
H6	0.105	1.222	-0.881
H7	0.901	-1.137	0.883
H8	0.901	-1.137	-0.883

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5121	1.7918	2.3260	1.0775	1.0775	2.1545	2.1545
C2	1.5121		2.7065	1.3660	2.1501	2.1501	1.0803	1.0803
Cl3	1.7918	2.7065		3.9168	2.3527	2.3527	2.9204	2.9204
F4	2.3260	1.3660	3.9168		2.6096	2.6096	1.9903	1.9903
H5	1.0775	2.1501	2.3527	2.6096		1.7612	2.4892	3.0507
H6	1.0775	2.1501	2.3527	2.6096	1.7612		3.0507	2.4892
H7	2.1545	1.0803	2.9204	1.9903	2.4892	3.0507		1.7660
H8	2.1545	1.0803	2.9204	1.9903	3.0507	2.4892	1.7660

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	107.732	C1	C2	H7	111.338
C1	C2	H8	111.338	C2	C1	Cl3	109.719
C2	C1	H5	111.145	C2	C1	H6	111.145
Cl3	C1	H5	107.536	Cl3	C1	H6	107.536
F4	C2	H7	108.337	F4	C2	H8	108.337
H5	C1	H6	109.625	H7	C2	H8	109.645

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.491
2	C	0.008
3	Cl	-0.131
4	F	-0.345
5	H	0.268
6	H	0.268
7	H	0.211
8	H	0.211

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

	x	y	z	Total
	0.279	0.028	0.000	0.280
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.299	-0.827	0.000
y	-0.827	-29.171	0.000
z	0.000	0.000	-29.773

Traceless
	x	y	z
x	-9.827	-0.827	0.000
y	-0.827	5.366	0.000
z	0.000	0.000	4.462

Polar
3z²-r²	8.923
x²-y²	-10.129
xy	-0.827
xz	0.000
yz	0.000

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

	x	y	z
x	5.890	0.485	0.000
y	0.485	4.065	0.000
z	0.000	0.000	3.627

<r²> (average value of r²) Å²

<r²>	133.442
(<r²>)^1/2	11.552

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-637.045159
Energy at 298.15K	-637.050316
HF Energy	-637.045159
Nuclear repulsion energy	161.734721

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3331	3013	17.23
2	A	3294	2979	35.72
3	A	3268	2955	27.74
4	A	3230	2921	35.75
5	A	1650	1492	1.33
6	A	1608	1455	13.03
7	A	1575	1425	18.82
8	A	1475	1334	50.21
9	A	1404	1270	0.20
10	A	1339	1211	3.26
11	A	1212	1096	89.42
12	A	1168	1056	32.76
13	A	1056	955	5.08
14	A	932	843	15.32
15	A	724	655	50.16
16	A	503	455	16.61
17	A	305	276	1.09
18	A	143	129	3.00

Unscaled Zero Point Vibrational Energy (zpe) 14108.1 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 12759.4 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 HF/6-311G*

A	B	C
0.46543	0.10884	0.09570

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.836	-0.293
C2	1.204	0.399	0.364
Cl3	-1.436	-0.280	0.064
F4	1.665	-0.747	-0.206
H5	-0.370	1.810	0.069
H6	0.031	0.865	-1.365
H7	1.953	1.168	0.217
H8	1.069	0.223	1.421

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5065	1.7921	2.3567	1.0791	1.0780	2.1220	2.1522
C2	1.5065		2.7427	1.3602	2.1347	2.1405	1.0838	1.0805
Cl3	1.7921	2.7427		3.1473	2.3458	2.3460	3.6891	2.8933
F4	2.3567	1.3602	3.1473		3.2794	2.5711	1.9827	1.9859
H5	1.0791	2.1347	2.3458	3.2794		1.7631	2.4152	2.5336
H6	1.0780	2.1405	2.3460	2.5711	1.7631		2.5078	3.0416
H7	2.1220	1.0838	3.6891	1.9827	2.4152	2.5078		1.7682
H8	2.1522	1.0805	2.8933	1.9859	2.5336	3.0416	1.7682

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	110.486	C1	C2	H7	108.917
C1	C2	H8	111.534	C2	C1	Cl3	112.211
C2	C1	H5	110.203	C2	C1	H6	110.734
Cl3	C1	H5	106.932	Cl3	C1	H6	106.998
F4	C2	H7	107.900	F4	C2	H8	108.364
H5	C1	H6	109.631	H7	C2	H8	109.566

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.487
2	C	0.001
3	Cl	-0.123
4	F	-0.334
5	H	0.256
6	H	0.269
7	H	0.200
8	H	0.218

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

	x	y	z	Total
	1.069	3.001	0.379	3.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.242	2.568	1.150
y	2.568	-29.885	-0.560
z	1.150	-0.560	-29.702

Traceless
	x	y	z
x	-4.448	2.568	1.150
y	2.568	2.087	-0.560
z	1.150	-0.560	2.361

Polar
3z²-r²	4.722
x²-y²	-4.357
xy	2.568
xz	1.150
yz	-0.560

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

	x	y	z
x	5.414	1.020	-0.143
y	1.020	4.460	-0.205
z	-0.143	-0.205	3.781

<r²> (average value of r²) Å²

<r²>	116.000
(<r²>)^1/2	10.770

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

using model chemistry: HF/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: HF/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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