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 BLYP/6-31+G**

	hartrees
Energy at 0K	-638.596046
Energy at 298.15K	-638.600770
HF Energy	-638.596046
Nuclear repulsion energy	154.068828

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3030	3014	15.91
2	A'	2998	2982	18.54
3	A'	1473	1465	1.54
4	A'	1459	1451	3.47
5	A'	1362	1355	3.04
6	A'	1246	1239	16.70
7	A'	1028	1023	6.38
8	A'	952	947	130.17
9	A'	706	702	50.63
10	A'	359	357	2.35
11	A'	231	230	13.31
12	A"	3098	3082	8.89
13	A"	3054	3038	13.39
14	A"	1254	1248	0.03
15	A"	1168	1161	0.77
16	A"	1027	1021	2.08
17	A"	776	771	0.89
18	A"	119	118	10.61

Unscaled Zero Point Vibrational Energy (zpe) 12668.9 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 12601.8 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 BLYP/6-31+G**

A	B	C
0.97809	0.07651	0.07297

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	1.008	-0.526	0.000
Cl3	-1.701	-0.070	0.000
F4	2.316	0.046	0.000
H5	0.098	1.245	0.899
H6	0.098	1.245	-0.899
H7	0.918	-1.149	0.903
H8	0.918	-1.149	-0.903

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5294	1.8373	2.3868	1.0974	1.0974	2.1911	2.1911
C2	1.5294		2.7482	1.4271	2.1850	2.1850	1.1006	1.1006
Cl3	1.8373	2.7482		4.0190	2.4030	2.4030	2.9737	2.9737
F4	2.3868	1.4271	4.0190		2.6767	2.6767	2.0487	2.0487
H5	1.0974	2.1850	2.4030	2.6767		1.7988	2.5306	3.1067
H6	1.0974	2.1850	2.4030	2.6767	1.7988		3.1067	2.5306
H7	2.1911	1.1006	2.9737	2.0487	2.5306	3.1067		1.8054
H8	2.1911	1.1006	2.9737	2.0487	3.1067	2.5306	1.8054

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	107.616	C1	C2	H7	111.809
C1	C2	H8	111.809	C2	C1	Cl3	109.087
C2	C1	H5	111.507	C2	C1	H6	111.507
Cl3	C1	H5	107.232	Cl3	C1	H6	107.232
F4	C2	H7	107.590	F4	C2	H8	107.590
H5	C1	H6	110.083	H7	C2	H8	110.211

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.383
2	C	0.005
3	Cl	-0.034
4	F	-0.307
5	H	0.203
6	H	0.203
7	H	0.156
8	H	0.156

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

	x	y	z	Total
	-0.030	0.030	0.000	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.384	-0.988	0.000
y	-0.988	-29.546	0.000
z	0.000	0.000	-30.197

Traceless
	x	y	z
x	-9.513	-0.988	0.000
y	-0.988	5.244	0.000
z	0.000	0.000	4.269

Polar
3z²-r²	8.537
x²-y²	-9.838
xy	-0.988
xz	0.000
yz	0.000

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

	x	y	z
x	7.385	0.361	0.000
y	0.361	5.257	0.000
z	0.000	0.000	4.754

<r²> (average value of r²) Å²

<r²>	139.013
(<r²>)^1/2	11.790

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-638.595147
Energy at 298.15K	-638.599988
HF Energy	-638.595147
Nuclear repulsion energy	157.598001

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3062	5.89
2	A	3032	3016	19.18
3	A	3013	2997	13.37
4	A	2962	2946	27.54
5	A	1451	1443	2.86
6	A	1428	1420	9.23
7	A	1369	1361	13.06
8	A	1292	1285	38.94
9	A	1226	1220	0.43
10	A	1172	1166	1.38
11	A	1045	1039	19.43
12	A	999	994	73.68
13	A	932	927	10.63
14	A	814	810	18.31
15	A	623	620	34.05
16	A	444	441	14.14
17	A	275	274	1.19
18	A	125	124	2.29

Unscaled Zero Point Vibrational Energy (zpe) 12639.0 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 12572.0 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 BLYP/6-31+G**

A	B	C
0.44694	0.10247	0.09039

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.842	-0.307
C2	1.214	0.423	0.376
Cl3	-1.478	-0.287	0.065
F4	1.735	-0.761	-0.205
H5	-0.376	1.840	0.045
H6	0.038	0.853	-1.399
H7	1.971	1.216	0.230
H8	1.073	0.232	1.451

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5208	1.8362	2.4226	1.0999	1.0982	2.1513	2.1879
C2	1.5208		2.8022	1.4183	2.1558	2.1720	1.1052	1.1013
Cl3	1.8362	2.8022		3.2593	2.3959	2.3960	3.7660	2.9495
F4	2.4226	1.4183	3.2593		3.3599	2.6291	2.0385	2.0415
H5	1.0999	2.1558	2.3959	3.3599		1.7975	2.4357	2.5812
H6	1.0982	2.1720	2.3960	2.6291	1.7975		2.5537	3.0948
H7	2.1513	1.1052	3.7660	2.0385	2.4357	2.5537		1.8068
H8	2.1879	1.1013	2.9495	2.0415	2.5812	3.0948	1.8068

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	110.985	C1	C2	H7	108.989
C1	C2	H8	112.124	C2	C1	Cl3	112.844
C2	C1	H5	109.653	C2	C1	H6	111.037
Cl3	C1	H5	106.676	Cl3	C1	H6	106.762
F4	C2	H7	107.106	F4	C2	H8	107.571
H5	C1	H6	109.726	H7	C2	H8	109.938

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.376
2	C	0.007
3	Cl	-0.031
4	F	-0.296
5	H	0.190
6	H	0.205
7	H	0.144
8	H	0.157

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

	x	y	z	Total
	0.818	2.878	0.354	3.013
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.616	2.694	1.232
y	2.694	-30.242	-0.566
z	1.232	-0.566	-30.091

Traceless
	x	y	z
x	-4.450	2.694	1.232
y	2.694	2.112	-0.566
z	1.232	-0.566	2.338

Polar
3z²-r²	4.676
x²-y²	-4.375
xy	2.694
xz	1.232
yz	-0.566

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

	x	y	z
x	6.844	0.742	-0.058
y	0.742	5.646	-0.104
z	-0.058	-0.104	5.019

<r²> (average value of r²) Å²

<r²>	121.645
(<r²>)^1/2	11.029

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

using model chemistry: BLYP/6-31+G**

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: BLYP/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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