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 B2PLYP/6-31G*

	hartrees
Energy at 0K	-638.306338
Energy at 298.15K	-638.311240
HF Energy	-638.123254
Nuclear repulsion energy	156.670222

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2990	16.10
2	A'	3110	2952	21.13
3	A'	1573	1493	0.56
4	A'	1543	1464	5.23
5	A'	1463	1388	5.52
6	A'	1323	1256	18.43
7	A'	1097	1041	23.47
8	A'	1088	1033	82.01
9	A'	789	749	47.31
10	A'	385	366	2.09
11	A'	245	232	12.03
12	A"	3218	3054	10.68
13	A"	3166	3005	22.61
14	A"	1330	1263	0.01
15	A"	1246	1182	1.12
16	A"	1098	1043	2.91
17	A"	815	773	0.58
18	A"	135	129	9.58

Unscaled Zero Point Vibrational Energy (zpe) 13386.6 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 12706.5 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 B2PLYP/6-31G*

A	B	C
1.00546	0.07922	0.07554

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	0.000
C2	0.999	-0.534	0.000
Cl3	-1.673	-0.048	0.000
F4	2.272	0.026	0.000
H5	0.119	1.226	0.889
H6	0.119	1.226	-0.889
H7	0.884	-1.155	0.891
H8	0.884	-1.155	-0.891

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5169	1.7972	2.3452	1.0891	1.0891	2.1645	2.1645
C2	1.5169		2.7158	1.3905	2.1586	2.1586	1.0926	1.0926
Cl3	1.7972	2.7158		3.9457	2.3717	2.3717	2.9260	2.9260
F4	2.3452	1.3905	3.9457		2.6198	2.6198	2.0283	2.0283
H5	1.0891	2.1586	2.3717	2.6198		1.7781	2.5006	3.0697
H6	1.0891	2.1586	2.3717	2.6198	1.7781		3.0697	2.5006
H7	2.1645	1.0926	2.9260	2.0283	2.5006	3.0697		1.7830
H8	2.1645	1.0926	2.9260	2.0283	3.0697	2.5006	1.7830

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	107.456	C1	C2	H7	111.039
C1	C2	H8	111.039	C2	C1	Cl3	109.777
C2	C1	H5	110.777	C2	C1	H6	110.777
Cl3	C1	H5	107.993	Cl3	C1	H6	107.993
F4	C2	H7	108.946	F4	C2	H8	108.946
H5	C1	H6	109.437	H7	C2	H8	109.352

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.407
2	C	0.061
3	Cl	-0.078
4	F	-0.326
5	H	0.213
6	H	0.213
7	H	0.162
8	H	0.162

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

	x	y	z	Total
	0.301	0.074	0.000	0.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.308	-0.592	0.000
y	-0.592	-28.851	0.000
z	0.000	0.000	-29.503

Traceless
	x	y	z
x	-8.131	-0.592	0.000
y	-0.592	4.554	0.000
z	0.000	0.000	3.576

Polar
3z²-r²	7.153
x²-y²	-8.457
xy	-0.592
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	0.389	0.000
y	0.389	4.125	0.000
z	0.000	0.000	3.826

<r²> (average value of r²) Å²

<r²>	134.351
(<r²>)^1/2	11.591

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-638.305604
Energy at 298.15K	-638.310615
HF Energy	-638.122395
Nuclear repulsion energy	160.919043

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3041	7.56
2	A	3150	2990	31.28
3	A	3137	2977	9.90
4	A	3083	2927	30.54
5	A	1556	1477	1.67
6	A	1517	1440	9.05
7	A	1466	1392	18.90
8	A	1378	1308	34.07
9	A	1301	1235	0.39
10	A	1251	1188	2.14
11	A	1135	1077	51.59
12	A	1097	1041	26.91
13	A	997	946	4.89
14	A	880	835	8.34
15	A	696	661	30.07
16	A	472	448	13.07
17	A	289	274	0.87
18	A	136	129	2.00

Unscaled Zero Point Vibrational Energy (zpe) 13371.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 12692.7 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 B2PLYP/6-31G*

A	B	C
0.44769	0.10989	0.09569

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.851	-0.293
C2	1.209	0.416	0.357
Cl3	-1.429	-0.284	0.065
F4	1.648	-0.772	-0.201
H5	-0.377	1.836	0.074
H6	0.031	0.886	-1.376
H7	1.970	1.185	0.183
H8	1.081	0.272	1.433

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5108	1.7973	2.3752	1.0908	1.0896	2.1340	2.1610
C2	1.5108		2.7453	1.3842	2.1477	2.1481	1.0962	1.0930
Cl3	1.7973	2.7453		3.1275	2.3666	2.3624	3.7053	2.9122
F4	2.3752	1.3842	3.1275		3.3133	2.5973	2.0203	2.0211
H5	1.0908	2.1477	2.3666	3.3133		1.7804	2.4382	2.5332
H6	1.0896	2.1481	2.3624	2.5973	1.7804		2.5059	3.0613
H7	2.1340	1.0962	3.7053	2.0203	2.4382	2.5059		1.7856
H8	2.1610	1.0930	2.9122	2.0211	2.5332	3.0613	1.7856

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	110.178	C1	C2	H7	108.839
C1	C2	H8	111.170	C2	C1	Cl3	111.880
C2	C1	H5	110.232	C2	C1	H6	110.341
Cl3	C1	H5	107.525	Cl3	C1	H6	107.284
F4	C2	H7	108.520	F4	C2	H8	108.784
H5	C1	H6	109.480	H7	C2	H8	109.305

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.403
2	C	0.062
3	Cl	-0.070
4	F	-0.316
5	H	0.198
6	H	0.214
7	H	0.152
8	H	0.164

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

	x	y	z	Total
	0.982	2.638	0.254	2.826
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.083	2.186	0.925
y	2.186	-29.313	-0.422
z	0.925	-0.422	-29.368

Traceless
	x	y	z
x	-3.742	2.186	0.925
y	2.186	1.912	-0.422
z	0.925	-0.422	1.830

Polar
3z²-r²	3.659
x²-y²	-3.769
xy	2.186
xz	0.925
yz	-0.422

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

	x	y	z
x	5.440	0.876	-0.127
y	0.876	4.550	-0.140
z	-0.127	-0.140	3.924

<r²> (average value of r²) Å²

<r²>	115.758
(<r²>)^1/2	10.759

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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