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 M06-2X/6-31G

	hartrees
Energy at 0K	-638.480522
Energy at 298.15K	-638.485320
HF Energy	-638.480522
Nuclear repulsion energy	154.352101

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 M06-2X/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3173	5.79
2	A'	3132	3132	11.80
3	A'	1567	1567	3.03
4	A'	1538	1538	6.96
5	A'	1444	1444	1.88
6	A'	1317	1317	9.83
7	A'	1118	1118	16.24
8	A'	1062	1062	61.90
9	A'	737	737	48.35
10	A'	370	370	2.42
11	A'	230	230	17.33
12	A"	3250	3250	3.64
13	A"	3195	3195	14.45
14	A"	1326	1326	0.08
15	A"	1219	1219	1.29
16	A"	1072	1072	2.23
17	A"	820	820	1.53
18	A"	104	104	14.40

Unscaled Zero Point Vibrational Energy (zpe) 13336.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13336.4 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 M06-2X/6-31G

A	B	C
0.98347	0.07683	0.07326

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.625	0.000
C2	1.018	-0.492	0.000
Cl3	-1.699	-0.128	0.000
F4	2.305	0.124	0.000
H5	0.074	1.240	0.893
H6	0.074	1.240	-0.893
H7	0.934	-1.112	0.894
H8	0.934	-1.112	-0.894

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5119	1.8579	2.3593	1.0872	1.0872	2.1654	2.1654
C2	1.5119		2.7414	1.4268	2.1660	2.1660	1.0908	1.0908
Cl3	1.8579	2.7414		4.0118	2.4108	2.4108	2.9496	2.9496
F4	2.3593	1.4268	4.0118		2.6500	2.6500	2.0507	2.0507
H5	1.0872	2.1660	2.4108	2.6500		1.7865	2.5045	3.0767
H6	1.0872	2.1660	2.4108	2.6500	1.7865		3.0767	2.5045
H7	2.1654	1.0908	2.9496	2.0507	2.5045	3.0767		1.7876
H8	2.1654	1.0908	2.9496	2.0507	3.0767	2.5045	1.7876

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	106.767	C1	C2	H7	111.584
C1	C2	H8	111.584	C2	C1	Cl3	108.447
C2	C1	H5	111.854	C2	C1	H6	111.854
Cl3	C1	H5	106.958	Cl3	C1	H6	106.958
F4	C2	H7	108.348	F4	C2	H8	108.348
H5	C1	H6	110.503	H7	C2	H8	110.051

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.500
2	C	0.062
3	Cl	-0.031
4	F	-0.366
5	H	0.234
6	H	0.234
7	H	0.184
8	H	0.184

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

	x	y	z	Total
	0.175	0.040	0.000	0.179
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.978	-1.535	0.000
y	-1.535	-28.736	0.000
z	0.000	0.000	-29.469

Traceless
	x	y	z
x	-10.875	-1.535	0.000
y	-1.535	5.987	0.000
z	0.000	0.000	4.888

Polar
3z²-r²	9.777
x²-y²	-11.242
xy	-1.535
xz	0.000
yz	0.000

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

	x	y	z
x	5.962	0.713	0.000
y	0.713	3.830	0.000
z	0.000	0.000	3.439

<r²> (average value of r²) Å²

<r²>	138.258
(<r²>)^1/2	11.758

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-638.479827
Energy at 298.15K	-638.484787
HF Energy	-638.479827
Nuclear repulsion energy	158.698128

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 M06-2X/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3231	1.57
2	A	3176	3176	14.41
3	A	3155	3155	3.88
4	A	3106	3106	15.91
5	A	1549	1549	3.44
6	A	1514	1514	12.38
7	A	1453	1453	9.08
8	A	1368	1368	25.39
9	A	1284	1284	0.80
10	A	1232	1232	1.82
11	A	1137	1137	30.52
12	A	1073	1073	24.70
13	A	1002	1002	10.08
14	A	875	875	6.41
15	A	652	652	30.44
16	A	459	459	17.29
17	A	287	287	1.49
18	A	123	123	3.00

Unscaled Zero Point Vibrational Energy (zpe) 13337.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13337.8 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 M06-2X/6-31G

A	B	C
0.42988	0.10748	0.09345

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.874	-0.308
C2	1.214	0.425	0.376
Cl3	-1.452	-0.283	0.066
F4	1.658	-0.793	-0.206
H5	-0.361	1.857	0.041
H6	0.067	0.870	-1.389
H7	1.999	1.172	0.227
H8	1.058	0.255	1.442

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5041	1.8573	2.3877	1.0884	1.0878	2.1370	2.1610
C2	1.5041		2.7760	1.4212	2.1544	2.1518	1.0940	1.0910
Cl3	1.8573	2.7760		3.1634	2.4020	2.3992	3.7491	2.9132
F4	2.3877	1.4212	3.1634		3.3403	2.5882	2.0414	2.0434
H5	1.0884	2.1544	2.4020	3.3403		1.7893	2.4642	2.5578
H6	1.0878	2.1518	2.3992	2.5882	1.7893		2.5373	3.0626
H7	2.1370	1.0940	3.7491	2.0414	2.4642	2.5373		1.7896
H8	2.1610	1.0910	2.9132	2.0434	2.5578	3.0626	1.7896

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	109.384	C1	C2	H7	109.672
C1	C2	H8	111.774	C2	C1	Cl3	110.918
C2	C1	H5	111.403	C2	C1	H6	111.222
Cl3	C1	H5	106.314	Cl3	C1	H6	106.137
F4	C2	H7	107.803	F4	C2	H8	108.136
H5	C1	H6	110.610	H7	C2	H8	109.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.498
2	C	0.057
3	Cl	-0.019
4	F	-0.357
5	H	0.217
6	H	0.236
7	H	0.176
8	H	0.188

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

	x	y	z	Total
	1.129	3.314	0.394	3.523
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.040	2.710	1.371
y	2.710	-29.666	-0.537
z	1.371	-0.537	-29.268

Traceless
	x	y	z
x	-4.572	2.710	1.371
y	2.710	1.988	-0.537
z	1.371	-0.537	2.584

Polar
3z²-r²	5.168
x²-y²	-4.374
xy	2.710
xz	1.371
yz	-0.537

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

	x	y	z
x	5.343	1.083	-0.230
y	1.083	4.398	-0.152
z	-0.230	-0.152	3.558

<r²> (average value of r²) Å²

<r²>	118.327
(<r²>)^1/2	10.878

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

using model chemistry: M06-2X/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: M06-2X/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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