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	-638.537569
Energy at 298.15K	-638.542462
HF Energy	-638.537569
Nuclear repulsion energy	157.306628

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'	3146	2980	14.60
2	A'	3118	2953	18.04
3	A'	1551	1469	0.78
4	A'	1520	1440	6.45
5	A'	1449	1372	7.15
6	A'	1301	1232	12.78
7	A'	1144	1083	108.24
8	A'	1098	1040	4.44
9	A'	815	772	46.30
10	A'	392	371	2.21
11	A'	244	231	11.31
12	A"	3215	3044	9.03
13	A"	3173	3005	20.67
14	A"	1312	1243
15	A"	1235	1169	1.49
16	A"	1078	1020	2.99
17	A"	793	751	0.53
18	A"	126	120	9.47

Unscaled Zero Point Vibrational Energy (zpe) 13354.6 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 12646.8 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
1.00488	0.08004	0.07629

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	0.611	0.000
C2	0.995	-0.534	0.000
Cl3	-1.664	-0.043	0.000
F4	2.259	0.013	0.000
H5	0.120	1.229	0.890
H6	0.120	1.229	-0.890
H7	0.873	-1.155	0.893
H8	0.873	-1.155	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5169	1.7884	2.3373	1.0904	1.0904	2.1627	2.1627
C2	1.5169		2.7043	1.3775	2.1598	2.1598	1.0944	1.0944
Cl3	1.7884	2.7043		3.9242	2.3659	2.3659	2.9102	2.9102
F4	2.3373	1.3775	3.9242		2.6165	2.6165	2.0208	2.0208
H5	1.0904	2.1598	2.3659	2.6165		1.7807	2.4996	3.0704
H6	1.0904	2.1598	2.3659	2.6165	1.7807		3.0704	2.4996
H7	2.1627	1.0944	2.9102	2.0208	2.4996	3.0704		1.7856
H8	2.1627	1.0944	2.9102	2.0208	3.0704	2.4996	1.7856

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	107.607	C1	C2	H7	110.789
C1	C2	H8	110.789	C2	C1	Cl3	109.527
C2	C1	H5	110.802	C2	C1	H6	110.802
Cl3	C1	H5	108.073	Cl3	C1	H6	108.073
F4	C2	H7	109.138	F4	C2	H8	109.138
H5	C1	H6	109.481	H7	C2	H8	109.335

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.444
2	C	0.043
3	Cl	-0.068
4	F	-0.320
5	H	0.225
6	H	0.225
7	H	0.170
8	H	0.170

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

	x	y	z	Total
	0.322	0.097	0.000	0.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.139	-0.557	0.000
y	-0.557	-28.765	0.000
z	0.000	0.000	-29.418

Traceless
	x	y	z
x	-8.048	-0.557	0.000
y	-0.557	4.513	0.000
z	0.000	0.000	3.534

Polar
3z²-r²	7.069
x²-y²	-8.374
xy	-0.557
xz	0.000
yz	0.000

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

	x	y	z
x	5.889	0.384	0.000
y	0.384	4.200	0.000
z	0.000	0.000	3.913

<r²> (average value of r²) Å²

<r²>	133.227
(<r²>)^1/2	11.542

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-638.537065
Energy at 298.15K	-638.542076
HF Energy	-638.537065
Nuclear repulsion energy	161.799642

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	3204	3034	5.44
2	A	3158	2991	26.00
3	A	3137	2971	9.46
4	A	3094	2930	28.11
5	A	1542	1460	2.19
6	A	1498	1419	10.89
7	A	1462	1384	18.51
8	A	1363	1291	31.26
9	A	1298	1229	0.35
10	A	1247	1181	6.54
11	A	1165	1103	68.54
12	A	1092	1034	10.48
13	A	996	943	3.97
14	A	879	832	5.36
15	A	712	674	30.73
16	A	472	447	13.11
17	A	289	273	0.82
18	A	133	126	1.90

Unscaled Zero Point Vibrational Energy (zpe) 13368.8 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 12660.3 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
0.44724	0.11211	0.09734

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	0.857	-0.290
C2	1.207	0.410	0.356
Cl3	-1.415	-0.283	0.066
F4	1.623	-0.773	-0.204
H5	-0.378	1.839	0.082
H6	0.031	0.896	-1.375
H7	1.978	1.171	0.184
H8	1.074	0.265	1.433

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5105	1.7897	2.3602	1.0912	1.0907	2.1369	2.1583
C2	1.5105		2.7281	1.3729	2.1520	2.1483	1.0970	1.0945
Cl3	1.7897	2.7281		3.0890	2.3623	2.3571	3.6933	2.8929
F4	2.3602	1.3729	3.0890		3.3025	2.5860	2.0141	2.0143
H5	1.0912	2.1520	2.3623	3.3025		1.7829	2.4501	2.5322
H6	1.0907	2.1483	2.3571	2.5860	1.7829		2.5083	3.0607
H7	2.1369	1.0970	3.6933	2.0141	2.4501	2.5083		1.7884
H8	2.1583	1.0945	2.8929	2.0143	2.5322	3.0607	1.7884

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	109.793	C1	C2	H7	109.049
C1	C2	H8	110.892	C2	C1	Cl3	111.235
C2	C1	H5	110.582	C2	C1	H6	110.317
Cl3	C1	H5	107.688	Cl3	C1	H6	107.332
F4	C2	H7	108.758	F4	C2	H8	108.927
H5	C1	H6	109.592	H7	C2	H8	109.390

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.439
2	C	0.040
3	Cl	-0.061
4	F	-0.311
5	H	0.211
6	H	0.226
7	H	0.161
8	H	0.172

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

	x	y	z	Total
	1.013	2.637	0.251	2.836
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.861	2.146	0.924
y	2.146	-29.222	-0.435
z	0.924	-0.435	-29.293

Traceless
	x	y	z
x	-3.603	2.146	0.924
y	2.146	1.855	-0.435
z	0.924	-0.435	1.748

Polar
3z²-r²	3.497
x²-y²	-3.639
xy	2.146
xz	0.924
yz	-0.435

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

	x	y	z
x	5.486	0.911	-0.130
y	0.911	4.605	-0.159
z	-0.130	-0.159	4.001

<r²> (average value of r²) Å²

<r²>	114.246
(<r²>)^1/2	10.689

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-)