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/6-31+G**

	hartrees
Energy at 0K	-638.554863
Energy at 298.15K	-638.559746
HF Energy	-638.554863
Nuclear repulsion energy	157.121127

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	2981	16.34
2	A'	3114	2965	13.44
3	A'	1521	1448	1.51
4	A'	1499	1427	6.81
5	A'	1424	1356	4.80
6	A'	1291	1229	9.82
7	A'	1111	1058	126.38
8	A'	1094	1041	11.60
9	A'	810	771	46.58
10	A'	392	373	2.85
11	A'	246	234	12.64
12	A"	3203	3050	7.79
13	A"	3172	3021	11.71
14	A"	1299	1237	0.10
15	A"	1219	1161	1.35
16	A"	1066	1015	2.33
17	A"	787	750	0.49
18	A"	119	114	11.05

Unscaled Zero Point Vibrational Energy (zpe) 13248.5 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 12615.2 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 M06-2X/6-31+G**

A	B	C
1.00088	0.07992	0.07616

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	0.986	-0.534	0.000
Cl3	-1.664	-0.040	0.000
F4	2.265	0.003	0.000
H5	0.120	1.233	0.892
H6	0.120	1.233	-0.892
H7	0.872	-1.152	0.895
H8	0.872	-1.152	-0.895

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5159	1.7895	2.3473	1.0901	1.0901	2.1659	2.1659
C2	1.5159		2.6961	1.3870	2.1606	2.1606	1.0934	1.0934
Cl3	1.7895	2.6961		3.9298	2.3661	2.3661	2.9103	2.9103
F4	2.3473	1.3870	3.9298		2.6293	2.6293	2.0184	2.0184
H5	1.0901	2.1606	2.3661	2.6293		1.7831	2.5008	3.0732
H6	1.0901	2.1606	2.3661	2.6293	1.7831		3.0732	2.5008
H7	2.1659	1.0934	2.9103	2.0184	2.5008	3.0732		1.7896
H8	2.1659	1.0934	2.9103	2.0184	3.0732	2.5008	1.7896

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	107.834	C1	C2	H7	111.178
C1	C2	H8	111.178	C2	C1	Cl3	109.029
C2	C1	H5	110.951	C2	C1	H6	110.951
Cl3	C1	H5	108.037	Cl3	C1	H6	108.037
F4	C2	H7	108.349	F4	C2	H8	108.349
H5	C1	H6	109.740	H7	C2	H8	109.846

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.437
2	C	0.002
3	Cl	-0.028
4	F	-0.314
5	H	0.220
6	H	0.220
7	H	0.169
8	H	0.169

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

	x	y	z	Total
	0.013	0.047	0.000	0.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.742	-0.777	0.000
y	-0.777	-29.146	0.000
z	0.000	0.000	-29.811

Traceless
	x	y	z
x	-9.264	-0.777	0.000
y	-0.777	5.131	0.000
z	0.000	0.000	4.133

Polar
3z²-r²	8.265
x²-y²	-9.597
xy	-0.777
xz	0.000
yz	0.000

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

	x	y	z
x	6.612	0.368	0.000
y	0.368	4.905	0.000
z	0.000	0.000	4.523

<r²> (average value of r²) Å²

<r²>	133.909
(<r²>)^1/2	11.572

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-638.554072
Energy at 298.15K	-638.559063
HF Energy	-638.554072
Nuclear repulsion energy	161.193173

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3034	3.69
2	A	3153	3003	16.90
3	A	3118	2969	11.89
4	A	3088	2940	24.13
5	A	1511	1439	2.98
6	A	1474	1403	12.74
7	A	1437	1368	13.45
8	A	1349	1284	32.96
9	A	1287	1226	0.21
10	A	1230	1171	5.61
11	A	1142	1087	77.47
12	A	1077	1026	19.18
13	A	990	942	5.88
14	A	866	825	7.96
15	A	707	673	31.74
16	A	468	445	13.91
17	A	289	275	0.92
18	A	123	117	2.35

Unscaled Zero Point Vibrational Energy (zpe) 13246.7 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 12613.5 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 M06-2X/6-31+G**

A	B	C
0.45344	0.10960	0.09594

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.843	-0.298
C2	1.198	0.412	0.367
Cl3	-1.428	-0.284	0.065
F4	1.660	-0.758	-0.206
H5	-0.380	1.830	0.063
H6	0.036	0.870	-1.382
H7	1.962	1.183	0.218
H8	1.053	0.233	1.437

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5088	1.7901	2.3707	1.0914	1.0906	2.1391	2.1630
C2	1.5088		2.7335	1.3826	2.1432	2.1491	1.0959	1.0937
Cl3	1.7901	2.7335		3.1360	2.3601	2.3596	3.6973	2.8819
F4	2.3707	1.3826	3.1360		3.3065	2.5825	2.0098	2.0122
H5	1.0914	2.1432	2.3601	3.3065		1.7838	2.4347	2.5480
H6	1.0906	2.1491	2.3596	2.5825	1.7838		2.5233	3.0631
H7	2.1391	1.0959	3.6973	2.0098	2.4347	2.5233		1.7928
H8	2.1630	1.0937	2.8819	2.0122	2.5480	3.0631	1.7928

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	110.073	C1	C2	H7	109.398
C1	C2	H8	111.432	C2	C1	Cl3	111.627
C2	C1	H5	109.985	C2	C1	H6	110.501
Cl3	C1	H5	107.485	Cl3	C1	H6	107.490
F4	C2	H7	107.807	F4	C2	H8	108.130
H5	C1	H6	109.667	H7	C2	H8	109.924

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.436
2	C	0.010
3	Cl	-0.028
4	F	-0.303
5	H	0.207
6	H	0.222
7	H	0.157
8	H	0.169

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

	x	y	z	Total
	0.860	2.880	0.351	3.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.840	2.575	1.189
y	2.575	-29.863	-0.574
z	1.189	-0.574	-29.723

Traceless
	x	y	z
x	-4.047	2.575	1.189
y	2.575	1.919	-0.574
z	1.189	-0.574	2.129

Polar
3z²-r²	4.257
x²-y²	-3.977
xy	2.575
xz	1.189
yz	-0.574

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

	x	y	z
x	6.186	0.774	-0.107
y	0.774	5.278	-0.120
z	-0.107	-0.120	4.726

<r²> (average value of r²) Å²

<r²>	115.894
(<r²>)^1/2	10.765

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

using model chemistry: M06-2X/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: M06-2X/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-)