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/6-31G**

	hartrees
Energy at 0K	-636.983097
Energy at 298.15K	-636.988152
HF Energy	-636.983097
Nuclear repulsion energy	157.805563

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	2954	22.29
2	A'	3242	2927	24.55
3	A'	1662	1500	0.33
4	A'	1630	1471	9.48
5	A'	1567	1414	5.56
6	A'	1411	1273	21.84
7	A'	1183	1067	137.74
8	A'	1149	1037	4.29
9	A'	834	753	73.08
10	A'	411	371	2.77
11	A'	267	241	14.20
12	A"	3343	3018	15.63
13	A"	3298	2977	25.26
14	A"	1417	1279	0.08
15	A"	1335	1205	2.81
16	A"	1167	1053	2.60
17	A"	857	773	0.16
18	A"	142	128	12.26

Unscaled Zero Point Vibrational Energy (zpe) 14094.0 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 12721.3 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/6-31G**

A	B	C
1.01811	0.08028	0.07653

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.606	0.000
C2	1.001	-0.530	0.000
Cl3	-1.664	-0.049	0.000
F4	2.252	0.026	0.000
H5	0.112	1.219	0.881
H6	0.112	1.219	-0.881
H7	0.893	-1.145	0.883
H8	0.893	-1.145	-0.883

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5141	1.7881	2.3255	1.0789	1.0789	2.1553	2.1553
C2	1.5141		2.7076	1.3686	2.1504	2.1504	1.0818	1.0818
Cl3	1.7881	2.7076		3.9162	2.3527	2.3527	2.9189	2.9189
F4	2.3255	1.3686	3.9162		2.6041	2.6041	1.9988	1.9988
H5	1.0789	2.1504	2.3527	2.6041		1.7627	2.4894	3.0515
H6	1.0789	2.1504	2.3527	2.6041	1.7627		3.0515	2.4894
H7	2.1553	1.0818	2.9189	1.9988	2.4894	3.0515		1.7667
H8	2.1553	1.0818	2.9189	1.9988	3.0515	2.4894	1.7667

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	107.446	C1	C2	H7	111.161
C1	C2	H8	111.161	C2	C1	Cl3	109.878
C2	C1	H5	110.945	C2	C1	H6	110.945
Cl3	C1	H5	107.708	Cl3	C1	H6	107.708
F4	C2	H7	108.752	F4	C2	H8	108.752
H5	C1	H6	109.548	H7	C2	H8	109.487

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.335
2	C	0.222
3	Cl	-0.100
4	F	-0.410
5	H	0.184
6	H	0.184
7	H	0.128
8	H	0.128

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

	x	y	z	Total
	0.310	0.045	0.000	0.314
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.479	-0.788	0.000
y	-0.788	-28.812	0.000
z	0.000	0.000	-29.543

Traceless
	x	y	z
x	-9.302	-0.788	0.000
y	-0.788	5.199	0.000
z	0.000	0.000	4.103

Polar
3z²-r²	8.207
x²-y²	-9.667
xy	-0.788
xz	0.000
yz	0.000

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

	x	y	z
x	5.669	0.413	0.000
y	0.413	4.032	0.000
z	0.000	0.000	3.760

<r²> (average value of r²) Å²

<r²>	133.123
(<r²>)^1/2	11.538

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-636.981887
Energy at 298.15K	-636.987046
HF Energy	-636.981887
Nuclear repulsion energy	161.920004

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3330	3005	10.90
2	A	3284	2964	35.03
3	A	3262	2944	19.72
4	A	3218	2904	34.54
5	A	1648	1487	1.02
6	A	1605	1448	12.60
7	A	1570	1417	19.64
8	A	1467	1324	42.96
9	A	1393	1257	0.08
10	A	1334	1204	5.54
11	A	1220	1101	84.25
12	A	1168	1055	18.59
13	A	1057	954	4.54
14	A	934	843	12.14
15	A	733	661	46.27
16	A	504	455	16.50
17	A	305	276	0.91
18	A	143	129	2.77

Unscaled Zero Point Vibrational Energy (zpe) 14086.4 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 12714.4 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/6-31G**

A	B	C
0.46006	0.11013	0.09638

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.841	-0.291
C2	1.208	0.404	0.359
Cl3	-1.428	-0.280	0.065
F4	1.647	-0.757	-0.204
H5	-0.372	1.816	0.074
H6	0.029	0.875	-1.364
H7	1.960	1.169	0.194
H8	1.080	0.248	1.422

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5088	1.7880	2.3560	1.0804	1.0794	2.1242	2.1528
C2	1.5088		2.7393	1.3629	2.1378	2.1405	1.0851	1.0819
Cl3	1.7880	2.7393		3.1234	2.3467	2.3450	3.6873	2.8999
F4	2.3560	1.3629	3.1234		3.2823	2.5751	1.9915	1.9934
H5	1.0804	2.1378	2.3467	3.2823		1.7648	2.4233	2.5261
H6	1.0794	2.1405	2.3450	2.5751	1.7648		2.4993	3.0430
H7	2.1242	1.0851	3.6873	1.9915	2.4233	2.4993		1.7689
H8	2.1528	1.0819	2.8999	1.9934	2.5261	3.0430	1.7689

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	110.148	C1	C2	H7	108.853
C1	C2	H8	111.324	C2	C1	Cl3	112.103
C2	C1	H5	110.206	C2	C1	H6	110.486
Cl3	C1	H5	107.206	Cl3	C1	H6	107.136
F4	C2	H7	108.345	F4	C2	H8	108.695
H5	C1	H6	109.592	H7	C2	H8	109.424

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.331
2	C	0.218
3	Cl	-0.089
4	F	-0.399
5	H	0.168
6	H	0.186
7	H	0.117
8	H	0.130

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

	x	y	z	Total
	1.068	2.903	0.328	3.110
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.636	2.390	1.122
y	2.390	-29.508	-0.485
z	1.122	-0.485	-29.396

Traceless
	x	y	z
x	-4.185	2.390	1.122
y	2.390	2.008	-0.485
z	1.122	-0.485	2.176

Polar
3z²-r²	4.353
x²-y²	-4.128
xy	2.390
xz	1.122
yz	-0.485

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

	x	y	z
x	5.279	0.907	-0.150
y	0.907	4.421	-0.165
z	-0.150	-0.165	3.835

<r²> (average value of r²) Å²

<r²>	115.154
(<r²>)^1/2	10.731

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

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

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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