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 PBEPBE/TZVP

	hartrees
Energy at 0K	-638.342114
Energy at 298.15K	-638.346898
HF Energy	-638.342114
Nuclear repulsion energy	155.665101

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 PBEPBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3030	2996	15.44
2	A'	2986	2952	19.18
3	A'	1462	1446	2.30
4	A'	1444	1428	3.50
5	A'	1368	1353	2.76
6	A'	1245	1231	10.87
7	A'	1051	1039	8.34
8	A'	995	984	119.33
9	A'	744	736	41.36
10	A'	370	366	2.40
11	A'	231	228	12.15
12	A"	3096	3061	7.81
13	A"	3039	3005	14.79
14	A"	1257	1243	0.02
15	A"	1175	1162	0.55
16	A"	1025	1013	1.88
17	A"	778	769	0.83
18	A"	123	122	9.58

Unscaled Zero Point Vibrational Energy (zpe) 12708.9 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 12566.5 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 PBEPBE/TZVP

A	B	C
0.99201	0.07826	0.07463

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	0.996	-0.524	0.000
Cl3	-1.681	-0.056	0.000
F4	2.292	0.020	0.000
H5	0.105	1.242	0.897
H6	0.105	1.242	-0.897
H7	0.883	-1.148	0.899
H8	0.883	-1.148	-0.899

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5176	1.8126	2.3696	1.0959	1.0959	2.1723	2.1723
C2	1.5176		2.7170	1.4059	2.1719	2.1719	1.1004	1.1004
Cl3	1.8126	2.7170		3.9737	2.3837	2.3837	2.9278	2.9278
F4	2.3696	1.4059	3.9737		2.6610	2.6610	2.0392	2.0392
H5	1.0959	2.1719	2.3837	2.6610		1.7942	2.5134	3.0894
H6	1.0959	2.1719	2.3837	2.6610	1.7942		3.0894	2.5134
H7	2.1723	1.1004	2.9278	2.0392	2.5134	3.0894		1.7987
H8	2.1723	1.1004	2.9278	2.0392	3.0894	2.5134	1.7987

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	108.233	C1	C2	H7	111.145
C1	C2	H8	111.145	C2	C1	Cl3	109.020
C2	C1	H5	111.382	C2	C1	H6	111.382
Cl3	C1	H5	107.508	Cl3	C1	H6	107.508
F4	C2	H7	108.290	F4	C2	H8	108.290
H5	C1	H6	109.882	H7	C2	H8	109.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.242
2	C	-0.036
3	Cl	-0.112
4	F	-0.212
5	H	0.172
6	H	0.172
7	H	0.129
8	H	0.129

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

	x	y	z	Total
	-0.014	0.064	0.000	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.057	-0.664	0.000
y	-0.664	-29.205	0.000
z	0.000	0.000	-29.802

Traceless
	x	y	z
x	-8.554	-0.664	0.000
y	-0.664	4.725	0.000
z	0.000	0.000	3.830

Polar
3z²-r²	7.659
x²-y²	-8.852
xy	-0.664
xz	0.000
yz	0.000

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

	x	y	z
x	6.884	0.328	0.000
y	0.328	4.898	0.000
z	0.000	0.000	4.483

<r²> (average value of r²) Å²

<r²>	136.021
(<r²>)^1/2	11.663

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-638.341580
Energy at 298.15K	-638.346482
HF Energy	-638.341580
Nuclear repulsion energy	159.271998

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 PBEPBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3045	5.41
2	A	3023	2989	25.91
3	A	3013	2979	5.84
4	A	2955	2922	27.44
5	A	1440	1424	4.93
6	A	1410	1395	10.43
7	A	1374	1359	10.62
8	A	1289	1275	28.65
9	A	1232	1218	1.19
10	A	1177	1164	2.05
11	A	1065	1053	46.11
12	A	1018	1006	45.31
13	A	942	932	10.03
14	A	825	815	11.85
15	A	654	647	30.18
16	A	451	446	12.64
17	A	280	277	1.09
18	A	129	128	2.02

Unscaled Zero Point Vibrational Energy (zpe) 12677.8 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 12535.8 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 PBEPBE/TZVP

A	B	C
0.45278	0.10534	0.09264

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.838	-0.299
C2	1.204	0.416	0.366
Cl3	-1.458	-0.286	0.064
F4	1.708	-0.758	-0.202
H5	-0.375	1.833	0.063
H6	0.030	0.866	-1.390
H7	1.956	1.213	0.218
H8	1.061	0.244	1.444

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5084	1.8135	2.4005	1.0982	1.0967	2.1357	2.1677
C2	1.5084		2.7695	1.3980	2.1431	2.1594	1.1049	1.1011
Cl3	1.8135	2.7695		3.2116	2.3793	2.3778	3.7312	2.9203
F4	2.4005	1.3980	3.2116		3.3350	2.6200	2.0301	2.0318
H5	1.0982	2.1431	2.3793	3.3350		1.7919	2.4171	2.5484
H6	1.0967	2.1594	2.3778	2.6200	1.7919		2.5329	3.0789
H7	2.1357	1.1049	3.7312	2.0301	2.4171	2.5329		1.8004
H8	2.1677	1.1011	2.9203	2.0318	2.5484	3.0789	1.8004

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	111.315	C1	C2	H7	108.637
C1	C2	H8	111.381	C2	C1	Cl3	112.646
C2	C1	H5	109.605	C2	C1	H6	110.987
Cl3	C1	H5	107.031	Cl3	C1	H6	106.989
F4	C2	H7	107.833	F4	C2	H8	108.197
H5	C1	H6	109.450	H7	C2	H8	109.401

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	C	-0.036
3	Cl	-0.111
4	F	-0.202
5	H	0.155
6	H	0.171
7	H	0.120
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
	0.775	2.675	0.305	2.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.720	2.492	1.040
y	2.492	-29.746	-0.524
z	1.040	-0.524	-29.710

Traceless
	x	y	z
x	-3.992	2.492	1.040
y	2.492	1.969	-0.524
z	1.040	-0.524	2.023

Polar
3z²-r²	4.046
x²-y²	-3.974
xy	2.492
xz	1.040
yz	-0.524

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

	x	y	z
x	6.421	0.850	-0.054
y	0.850	5.315	-0.135
z	-0.054	-0.135	4.653

<r²> (average value of r²) Å²

<r²>	118.911
(<r²>)^1/2	10.905

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

using model chemistry: PBEPBE/TZVP

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: PBEPBE/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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