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	-638.541981
Energy at 298.15K	-638.546877
HF Energy	-638.541981
Nuclear repulsion energy	157.319510

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'	3131	2976	14.34
2	A'	3101	2948	18.78
3	A'	1536	1460	0.87
4	A'	1507	1432	6.54
5	A'	1439	1368	6.40
6	A'	1290	1226	10.70
7	A'	1143	1087	108.27
8	A'	1095	1041	4.57
9	A'	814	773	46.02
10	A'	392	372	2.20
11	A'	244	231	11.31
12	A"	3202	3043	8.68
13	A"	3158	3001	20.97
14	A"	1305	1240	0.00
15	A"	1229	1168	1.51
16	A"	1070	1017	2.81
17	A"	789	750	0.54
18	A"	126	119	9.42

Unscaled Zero Point Vibrational Energy (zpe) 13285.4 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 12626.4 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
1.00504	0.08005	0.07630

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	0.612	0.000
C2	0.995	-0.533	0.000
Cl3	-1.664	-0.044	0.000
F4	2.260	0.014	0.000
H5	0.119	1.229	0.890
H6	0.119	1.229	-0.890
H7	0.871	-1.154	0.893
H8	0.871	-1.154	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5166	1.7885	2.3375	1.0900	1.0900	2.1616	2.1616
C2	1.5166		2.7036	1.3777	2.1596	2.1596	1.0944	1.0944
Cl3	1.7885	2.7036		3.9241	2.3650	2.3650	2.9076	2.9076
F4	2.3375	1.3777	3.9241		2.6174	2.6174	2.0221	2.0221
H5	1.0900	2.1596	2.3650	2.6174		1.7806	2.4987	3.0695
H6	1.0900	2.1596	2.3650	2.6174	1.7806		3.0695	2.4987
H7	2.1616	1.0944	2.9076	2.0221	2.4987	3.0695		1.7850
H8	2.1616	1.0944	2.9076	2.0221	3.0695	2.4987	1.7850

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	107.632	C1	C2	H7	110.721
C1	C2	H8	110.721	C2	C1	Cl3	109.499
C2	C1	H5	110.832	C2	C1	H6	110.832
Cl3	C1	H5	108.030	Cl3	C1	H6	108.030
F4	C2	H7	109.226	F4	C2	H8	109.226
H5	C1	H6	109.531	H7	C2	H8	109.276

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.372
2	C	0.125
3	Cl	-0.069
4	F	-0.325
5	H	0.189
6	H	0.189
7	H	0.132
8	H	0.132

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

	x	y	z	Total
	0.323	0.100	0.000	0.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.130	-0.569	0.000
y	-0.569	-28.737	0.000
z	0.000	0.000	-29.409

Traceless
	x	y	z
x	-8.057	-0.569	0.000
y	-0.569	4.532	0.000
z	0.000	0.000	3.525

Polar
3z²-r²	7.049
x²-y²	-8.393
xy	-0.569
xz	0.000
yz	0.000

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

	x	y	z
x	5.947	0.380	0.000
y	0.380	4.256	0.000
z	0.000	0.000	3.961

<r²> (average value of r²) Å²

<r²>	133.192
(<r²>)^1/2	11.541

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-638.541505
Energy at 298.15K	-638.546519
HF Energy	-638.541505
Nuclear repulsion energy	161.781564

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	3193	3035	5.22
2	A	3144	2988	26.62
3	A	3124	2969	8.92
4	A	3079	2926	28.46
5	A	1526	1451	2.45
6	A	1483	1410	11.74
7	A	1452	1380	15.98
8	A	1352	1285	29.92
9	A	1292	1228	0.43
10	A	1241	1179	8.00
11	A	1163	1106	67.67
12	A	1085	1032	10.07
13	A	992	942	4.07
14	A	874	830	5.30
15	A	710	675	30.77
16	A	470	447	13.13
17	A	288	274	0.81
18	A	132	126	1.89

Unscaled Zero Point Vibrational Energy (zpe) 13299.5 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 12639.9 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
0.44754	0.11201	0.09727

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	-0.082	0.856	-0.291
C2	1.207	0.410	0.356
Cl3	-1.416	-0.283	0.066
F4	1.624	-0.773	-0.203
H5	-0.377	1.838	0.081
H6	0.031	0.894	-1.375
H7	1.976	1.173	0.184
H8	1.073	0.267	1.433

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5098	1.7899	2.3603	1.0908	1.0903	2.1353	2.1572
C2	1.5098		2.7287	1.3731	2.1507	2.1478	1.0970	1.0945
Cl3	1.7899	2.7287		3.0910	2.3617	2.3564	3.6930	2.8929
F4	2.3603	1.3731	3.0910		3.3018	2.5860	2.0154	2.0153
H5	1.0908	2.1507	2.3617	3.3018		1.7827	2.4469	2.5297
H6	1.0903	2.1478	2.3564	2.5860	1.7827		2.5076	3.0598
H7	2.1353	1.0970	3.6930	2.0154	2.4469	2.5076		1.7881
H8	2.1572	1.0945	2.8929	2.0153	2.5297	3.0598	1.7881

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	109.826	C1	C2	H7	108.963
C1	C2	H8	110.837	C2	C1	Cl3	111.287
C2	C1	H5	110.542	C2	C1	H6	110.347
Cl3	C1	H5	107.647	Cl3	C1	H6	107.287
F4	C2	H7	108.843	F4	C2	H8	108.990
H5	C1	H6	109.634	H7	C2	H8	109.351

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.365
2	C	0.121
3	Cl	-0.062
4	F	-0.315
5	H	0.175
6	H	0.190
7	H	0.123
8	H	0.134

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

	x	y	z	Total
	1.013	2.634	0.248	2.833
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.846	2.133	0.934
y	2.133	-29.220	-0.440
z	0.934	-0.440	-29.274

Traceless
	x	y	z
x	-3.600	2.133	0.934
y	2.133	1.840	-0.440
z	0.934	-0.440	1.759

Polar
3z²-r²	3.518
x²-y²	-3.627
xy	2.133
xz	0.934
yz	-0.440

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

	x	y	z
x	5.547	0.914	-0.127
y	0.914	4.657	-0.160
z	-0.127	-0.160	4.051

<r²> (average value of r²) Å²

<r²>	114.286
(<r²>)^1/2	10.690

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-)