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/CEP-121G*

	hartrees
Energy at 0K	-51.862840
Energy at 298.15K	-51.867872
HF Energy	-51.862840
Nuclear repulsion energy	68.215096

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	2966	31.69
2	A'	3264	2948	27.87
3	A'	1658	1497	0.32
4	A'	1634	1476	9.14
5	A'	1561	1411	6.18
6	A'	1409	1273	30.08
7	A'	1164	1052	156.41
8	A'	1139	1029	21.32
9	A'	833	753	76.03
10	A'	408	368	3.36
11	A'	262	237	15.29
12	A"	3359	3035	29.43
13	A"	3324	3003	20.46
14	A"	1411	1274	0.30
15	A"	1329	1201	2.99
16	A"	1160	1048	2.51
17	A"	850	768	0.00
18	A"	137	124	13.30

Unscaled Zero Point Vibrational Energy (zpe) 14092.5 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 12731.2 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/CEP-121G*

A	B	C
1.00221	0.07959	0.07583

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	1.000	-0.530	0.000
Cl3	-1.670	-0.050	0.000
F4	2.265	0.016	0.000
H5	0.107	1.231	0.884
H6	0.107	1.231	-0.884
H7	0.896	-1.143	0.886
H8	0.896	-1.143	-0.886

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5240	1.7994	2.3440	1.0799	1.0799	2.1672	2.1672
C2	1.5240		2.7123	1.3777	2.1631	2.1631	1.0826	1.0826
Cl3	1.7994	2.7123		3.9350	2.3625	2.3625	2.9261	2.9261
F4	2.3440	1.3777	3.9350		2.6292	2.6292	2.0005	2.0005
H5	1.0799	2.1631	2.3625	2.6292		1.7681	2.5014	3.0646
H6	1.0799	2.1631	2.3625	2.6292	1.7681		3.0646	2.5014
H7	2.1672	1.0826	2.9261	2.0005	2.5014	3.0646		1.7728
H8	2.1672	1.0826	2.9261	2.0005	3.0646	2.5014	1.7728

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	107.656	C1	C2	H7	111.367
C1	C2	H8	111.367	C2	C1	Cl3	109.117
C2	C1	H5	111.205	C2	C1	H6	111.205
Cl3	C1	H5	107.638	Cl3	C1	H6	107.638
F4	C2	H7	108.202	F4	C2	H8	108.202
H5	C1	H6	109.902	H7	C2	H8	109.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.254
2	C	0.078
3	Cl	-0.190
4	F	-0.360
5	H	0.205
6	H	0.205
7	H	0.158
8	H	0.158

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

	x	y	z	Total
	0.155	0.060	0.000	0.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.418	-0.850	0.000
y	-0.850	-28.156	0.000
z	0.000	0.000	-28.831

Traceless
	x	y	z
x	-9.925	-0.850	0.000
y	-0.850	5.469	0.000
z	0.000	0.000	4.456

Polar
3z²-r²	8.912
x²-y²	-10.262
xy	-0.850
xz	0.000
yz	0.000

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

	x	y	z
x	6.019	0.416	0.000
y	0.416	4.378	0.000
z	0.000	0.000	4.012

<r²> (average value of r²) Å²

<r²>	92.367
(<r²>)^1/2	9.611

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-51.861209
Energy at 298.15K	-51.866344
HF Energy	-51.861209
Nuclear repulsion energy	69.274100

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3342	3019	20.29
2	A	3307	2987	34.07
3	A	3271	2955	34.39
4	A	3234	2922	38.08
5	A	1643	1484	0.81
6	A	1608	1452	12.02
7	A	1565	1413	24.11
8	A	1465	1324	55.76
9	A	1388	1254	0.04
10	A	1323	1195	5.12
11	A	1208	1092	96.48
12	A	1159	1047	26.20
13	A	1049	948	4.65
14	A	926	837	18.02
15	A	734	663	49.79
16	A	496	448	17.14
17	A	300	271	0.85
18	A	139	125	3.17

Unscaled Zero Point Vibrational Energy (zpe) 14077.3 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 12717.5 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 HF/CEP-121G*

A	B	C
0.46073	0.10747	0.09458

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.839	-0.297
C2	1.208	0.403	0.369
Cl3	-1.443	-0.282	0.064
F4	1.680	-0.748	-0.208
H5	-0.374	1.816	0.068
H6	0.028	0.869	-1.371
H7	1.958	1.176	0.225
H8	1.069	0.219	1.427

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5185	1.7986	2.3750	1.0818	1.0804	2.1354	2.1655
C2	1.5185		2.7557	1.3713	2.1427	2.1533	1.0865	1.0829
Cl3	1.7986	2.7557		3.1693	2.3551	2.3561	3.7046	2.9023
F4	2.3750	1.3713	3.1693		3.2967	2.5870	1.9917	1.9955
H5	1.0818	2.1427	2.3551	3.2967		1.7688	2.4239	2.5461
H6	1.0804	2.1533	2.3561	2.5870	1.7688		2.5234	3.0554
H7	2.1354	1.0865	3.7046	1.9917	2.4239	2.5234		1.7747
H8	2.1655	1.0829	2.9023	1.9955	2.5461	3.0554	1.7747

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	110.443	C1	C2	H7	108.996
C1	C2	H8	111.604	C2	C1	Cl3	112.082
C2	C1	H5	109.845	C2	C1	H6	110.774
Cl3	C1	H5	107.053	Cl3	C1	H6	107.198
F4	C2	H7	107.703	F4	C2	H8	108.228
H5	C1	H6	109.781	H7	C2	H8	109.785

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.258
2	C	0.075
3	Cl	-0.183
4	F	-0.350
5	H	0.194
6	H	0.204
7	H	0.153
8	H	0.163

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

	x	y	z	Total
	0.985	3.028	0.376	3.206
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.325	2.646	1.228
y	2.646	-28.882	-0.575
z	1.228	-0.575	-28.737

Traceless
	x	y	z
x	-4.515	2.646	1.228
y	2.646	2.149	-0.575
z	1.228	-0.575	2.366

Polar
3z²-r²	4.732
x²-y²	-4.443
xy	2.646
xz	1.228
yz	-0.575

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

	x	y	z
x	5.611	0.886	-0.130
y	0.886	4.736	-0.173
z	-0.130	-0.173	4.137

<r²> (average value of r²) Å²

<r²>	82.880
(<r²>)^1/2	9.104

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

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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