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 B3PW91/6-311G**

	hartrees
Energy at 0K	-638.612535
Energy at 298.15K	-638.617411
HF Energy	-638.612535
Nuclear repulsion energy	156.867374

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2988	17.54
2	A'	3063	2950	19.72
3	A'	1510	1454	1.86
4	A'	1487	1432	4.63
5	A'	1421	1368	3.72
6	A'	1290	1243	12.64
7	A'	1082	1042	17.03
8	A'	1065	1026	108.30
9	A'	777	749	48.37
10	A'	382	368	2.51
11	A'	239	230	12.09
12	A"	3170	3053	10.16
13	A"	3118	3003	16.75
14	A"	1302	1254	0.29
15	A"	1220	1175	0.94
16	A"	1065	1026	4.26
17	A"	798	769	1.36
18	A"	129	124	9.88

Unscaled Zero Point Vibrational Energy (zpe) 13110.1 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 12626.3 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 B3PW91/6-311G**

A	B	C
1.00933	0.07937	0.07570

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	0.000
C2	0.996	-0.530	0.000
Cl3	-1.671	-0.046	0.000
F4	2.271	0.017	0.000
H5	0.112	1.227	0.890
H6	0.112	1.227	-0.890
H7	0.883	-1.151	0.893
H8	0.883	-1.151	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5135	1.7946	2.3468	1.0892	1.0892	2.1619	2.1619
C2	1.5135		2.7105	1.3874	2.1591	2.1591	1.0932	1.0932
Cl3	1.7946	2.7105		3.9422	2.3641	2.3641	2.9220	2.9220
F4	2.3468	1.3874	3.9422		2.6301	2.6301	2.0220	2.0220
H5	1.0892	2.1591	2.3641	2.6301		1.7806	2.4993	3.0702
H6	1.0892	2.1591	2.3641	2.6301	1.7806		3.0702	2.4993
H7	2.1619	1.0932	2.9220	2.0220	2.4993	3.0702		1.7858
H8	2.1619	1.0932	2.9220	2.0220	3.0702	2.4993	1.7858

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	107.910	C1	C2	H7	111.039
C1	C2	H8	111.039	C2	C1	Cl3	109.749
C2	C1	H5	111.061	C2	C1	H6	111.061
Cl3	C1	H5	107.601	Cl3	C1	H6	107.601
F4	C2	H7	108.622	F4	C2	H8	108.622
H5	C1	H6	109.646	H7	C2	H8	109.532

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	0.094
3	Cl	-0.099
4	F	-0.271
5	H	0.192
6	H	0.192
7	H	0.131
8	H	0.131

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

	x	y	z	Total
	0.239	0.035	0.000	0.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.880	-0.622	0.000
y	-0.622	-29.063	0.000
z	0.000	0.000	-29.663

Traceless
	x	y	z
x	-8.516	-0.622	0.000
y	-0.622	4.708	0.000
z	0.000	0.000	3.808

Polar
3z²-r²	7.616
x²-y²	-8.817
xy	-0.622
xz	0.000
yz	0.000

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

	x	y	z
x	6.414	0.393	0.000
y	0.393	4.407	0.000
z	0.000	0.000	3.876

<r²> (average value of r²) Å²

<r²>	134.307
(<r²>)^1/2	11.589

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-638.612007
Energy at 298.15K	-638.616993
HF Energy	-638.612007
Nuclear repulsion energy	160.616172

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3040	6.52
2	A	3103	2988	28.42
3	A	3090	2976	8.42
4	A	3037	2925	27.52
5	A	1491	1436	3.70
6	A	1454	1401	11.42
7	A	1425	1372	10.91
8	A	1337	1288	32.42
9	A	1278	1231	0.51
10	A	1224	1179	2.31
11	A	1115	1074	67.03
12	A	1066	1026	30.34
13	A	976	940	8.21
14	A	856	824	8.87
15	A	681	656	33.42
16	A	463	446	12.89
17	A	286	276	1.14
18	A	132	128	2.15

Unscaled Zero Point Vibrational Energy (zpe) 13084.9 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 12602.1 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 B3PW91/6-311G**

A	B	C
0.45952	0.10732	0.09435

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	0.833	-0.297
C2	1.202	0.411	0.363
Cl3	-1.444	-0.283	0.064
F4	1.686	-0.753	-0.202
H5	-0.378	1.821	0.060
H6	0.029	0.856	-1.380
H7	1.949	1.200	0.210
H8	1.064	0.245	1.435

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5057	1.7965	2.3786	1.0910	1.0898	2.1261	2.1586
C2	1.5057		2.7522	1.3808	2.1401	2.1475	1.0970	1.0937
Cl3	1.7965	2.7522		3.1765	2.3587	2.3568	3.7056	2.9062
F4	2.3786	1.3808	3.1765		3.3103	2.5927	2.0132	2.0153
H5	1.0910	2.1401	2.3587	3.3103		1.7815	2.4130	2.5402
H6	1.0898	2.1475	2.3568	2.5927	1.7815		2.5157	3.0605
H7	2.1261	1.0970	3.7056	2.0132	2.4130	2.5157		1.7879
H8	2.1586	1.0937	2.9062	2.0153	2.5402	3.0605	1.7879

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	110.906	C1	C2	H7	108.531
C1	C2	H8	111.302	C2	C1	Cl3	112.616
C2	C1	H5	109.981	C2	C1	H6	110.644
Cl3	C1	H5	106.999	Cl3	C1	H6	106.921
F4	C2	H7	108.133	F4	C2	H8	108.504
H5	C1	H6	109.551	H7	C2	H8	109.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	0.094
3	Cl	-0.094
4	F	-0.261
5	H	0.178
6	H	0.191
7	H	0.118
8	H	0.136

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

	x	y	z	Total
	0.959	2.698	0.311	2.881
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.566	2.359	0.997
y	2.359	-29.591	-0.477
z	0.997	-0.477	-29.557

Traceless
	x	y	z
x	-3.992	2.359	0.997
y	2.359	1.970	-0.477
z	0.997	-0.477	2.022

Polar
3z²-r²	4.043
x²-y²	-3.975
xy	2.359
xz	0.997
yz	-0.477

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

	x	y	z
x	5.919	0.995	-0.079
y	0.995	4.786	-0.204
z	-0.079	-0.204	4.079

<r²> (average value of r²) Å²

<r²>	117.091
(<r²>)^1/2	10.821

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

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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