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/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.594309
Energy at 298.15K	-638.599183
HF Energy	-638.594309
Nuclear repulsion energy	156.993055

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3128	18.22
2	A'	3116	3116	9.87
3	A'	1491	1491	2.75
4	A'	1469	1469	7.20
5	A'	1398	1398	2.78
6	A'	1253	1253	3.08
7	A'	1106	1106	63.97
8	A'	1089	1089	70.30
9	A'	804	804	42.51
10	A'	391	391	2.65
11	A'	245	245	11.06
12	A"	3205	3205	6.54
13	A"	3175	3175	8.51
14	A"	1281	1281	0.03
15	A"	1202	1202	1.49
16	A"	1043	1043	1.20
17	A"	776	776	0.70
18	A"	117	117	9.90

Unscaled Zero Point Vibrational Energy (zpe) 13144.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13144.0 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 M06-2X/aug-cc-pVDZ

A	B	C
0.99608	0.07990	0.07614

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	0.985	-0.529	0.000
Cl3	-1.664	-0.047	0.000
F4	2.267	0.006	0.000
H5	0.112	1.236	0.897
H6	0.112	1.236	-0.897
H7	0.871	-1.147	0.898
H8	0.871	-1.147	-0.898

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5145	1.7928	2.3493	1.0933	1.0933	2.1665	2.1665
C2	1.5145		2.6921	1.3895	2.1638	2.1638	1.0966	1.0966
Cl3	1.7928	2.6921		3.9312	2.3676	2.3676	2.9052	2.9052
F4	2.3493	1.3895	3.9312		2.6384	2.6384	2.0220	2.0220
H5	1.0933	2.1638	2.3676	2.6384		1.7940	2.5013	3.0790
H6	1.0933	2.1638	2.3676	2.6384	1.7940		3.0790	2.5013
H7	2.1665	1.0966	2.9052	2.0220	2.5013	3.0790		1.7969
H8	2.1665	1.0966	2.9052	2.0220	3.0790	2.5013	1.7969

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	107.912	C1	C2	H7	111.128
C1	C2	H8	111.128	C2	C1	Cl3	108.681
C2	C1	H5	111.119	C2	C1	H6	111.119
Cl3	C1	H5	107.763	Cl3	C1	H6	107.763
F4	C2	H7	108.266	F4	C2	H8	108.266
H5	C1	H6	110.262	H7	C2	H8	110.028

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.132
2	C	1.163
3	Cl	0.006
4	F	-0.417
5	H	-0.149
6	H	-0.149
7	H	-0.293
8	H	-0.293

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

	x	y	z	Total
	0.037	0.070	0.000	0.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.135	-0.741	0.000
y	-0.741	-29.155	0.000
z	0.000	0.000	-29.734

Traceless
	x	y	z
x	-8.691	-0.741	0.000
y	-0.741	4.779	0.000
z	0.000	0.000	3.912

Polar
3z²-r²	7.823
x²-y²	-8.980
xy	-0.741
xz	0.000
yz	0.000

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

	x	y	z
x	7.473	0.264	0.000
y	0.264	5.680	0.000
z	0.000	0.000	5.240

<r²> (average value of r²) Å²

<r²>	133.822
(<r²>)^1/2	11.568

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.593688
Energy at 298.15K	-638.598677
HF Energy	-638.593688
Nuclear repulsion energy	161.133317

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3185	2.83
2	A	3152	3152	13.99
3	A	3113	3113	13.62
4	A	3086	3086	22.21
5	A	1477	1477	4.84
6	A	1441	1441	13.87
7	A	1415	1415	5.92
8	A	1319	1319	24.84
9	A	1269	1269	0.55
10	A	1213	1213	7.94
11	A	1137	1137	68.01
12	A	1061	1061	18.42
13	A	981	981	7.23
14	A	856	856	7.24
15	A	703	703	28.42
16	A	464	464	13.03
17	A	289	289	1.04
18	A	124	124	2.03

Unscaled Zero Point Vibrational Energy (zpe) 13141.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13141.2 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/aug-cc-pVDZ

A	B	C
0.45020	0.11002	0.09615

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.849	-0.299
C2	1.196	0.413	0.367
Cl3	-1.426	-0.285	0.065
F4	1.655	-0.761	-0.206
H5	-0.381	1.835	0.072
H6	0.034	0.874	-1.386
H7	1.967	1.182	0.218
H8	1.048	0.232	1.439

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5071	1.7941	2.3710	1.0946	1.0938	2.1408	2.1631
C2	1.5071		2.7300	1.3847	2.1444	2.1531	1.0993	1.0969
Cl3	1.7941	2.7300		3.1289	2.3630	2.3620	3.6996	2.8764
F4	2.3710	1.3847	3.1289		3.3109	2.5865	2.0133	2.0157
H5	1.0946	2.1444	2.3630	3.3109		1.7945	2.4420	2.5454
H6	1.0938	2.1531	2.3620	2.5865	1.7945		2.5303	3.0688
H7	2.1408	1.0993	3.6996	2.0133	2.4420	2.5303		1.7997
H8	2.1631	1.0969	2.8764	2.0157	2.5454	3.0688	1.7997

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	110.085	C1	C2	H7	109.452
C1	C2	H8	111.359	C2	C1	Cl3	111.281
C2	C1	H5	110.012	C2	C1	H6	110.752
Cl3	C1	H5	107.283	Cl3	C1	H6	107.247
F4	C2	H7	107.738	F4	C2	H8	108.075
H5	C1	H6	110.174	H7	C2	H8	110.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.141
2	C	1.112
3	Cl	0.007
4	F	-0.409
5	H	-0.130
6	H	-0.151
7	H	-0.279
8	H	-0.292

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

	x	y	z	Total
	0.849	2.707	0.318	2.855
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.521	2.512	1.106
y	2.512	-29.788	-0.591
z	1.106	-0.591	-29.688

Traceless
	x	y	z
x	-3.783	2.512	1.106
y	2.512	1.817	-0.591
z	1.106	-0.591	1.966

Polar
3z²-r²	3.932
x²-y²	-3.733
xy	2.512
xz	1.106
yz	-0.591

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

	x	y	z
x	7.014	0.668	-0.043
y	0.668	6.020	-0.093
z	-0.043	-0.093	5.435

<r²> (average value of r²) Å²

<r²>	115.666
(<r²>)^1/2	10.755

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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