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 HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-638.439018
Energy at 298.15K	-638.443899
HF Energy	-638.439018
Nuclear repulsion energy	157.587807

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 HSEh1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2988	14.48
2	A'	3069	2952	15.61
3	A'	1509	1452	3.77
4	A'	1487	1431	4.84
5	A'	1408	1354	3.12
6	A'	1275	1226	4.91
7	A'	1091	1050	31.51
8	A'	1067	1026	105.49
9	A'	790	760	40.89
10	A'	387	373	2.52
11	A'	240	231	10.75
12	A"	3172	3051	5.03
13	A"	3121	3002	11.17
14	A"	1299	1249	0.00
15	A"	1214	1168	1.25
16	A"	1058	1018	1.31
17	A"	791	761	1.01
18	A"	125	120	9.30

Unscaled Zero Point Vibrational Energy (zpe) 13105.4 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 12604.7 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
1.00885	0.08034	0.07657

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	0.980	-0.528	0.000
Cl3	-1.658	-0.038	0.000
F4	2.263	-0.008	0.000
H5	0.114	1.234	0.889
H6	0.114	1.234	-0.889
H7	0.859	-1.147	0.891
H8	0.859	-1.147	-0.891

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5084	1.7834	2.3476	1.0875	1.0875	2.1560	2.1560
C2	1.5084		2.6838	1.3839	2.1557	2.1557	1.0914	1.0914
Cl3	1.7834	2.6838		3.9211	2.3556	2.3556	2.8917	2.8917
F4	2.3476	1.3839	3.9211		2.6363	2.6363	2.0153	2.0153
H5	1.0875	2.1557	2.3556	2.6363		1.7780	2.4954	3.0650
H6	1.0875	2.1557	2.3556	2.6363	1.7780		3.0650	2.4954
H7	2.1560	1.0914	2.8917	2.0153	2.4954	3.0650		1.7813
H8	2.1560	1.0914	2.8917	2.0153	3.0650	2.4954	1.7813

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	108.444	C1	C2	H7	111.041
C1	C2	H8	111.041	C2	C1	Cl3	108.948
C2	C1	H5	111.252	C2	C1	H6	111.252
Cl3	C1	H5	107.795	Cl3	C1	H6	107.795
F4	C2	H7	108.428	F4	C2	H8	108.428
H5	C1	H6	109.670	H7	C2	H8	109.380

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	C	-0.036
3	Cl	-0.248
4	F	-0.420
5	H	0.208
6	H	0.208
7	H	0.251
8	H	0.251

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

	x	y	z	Total
	0.024	0.084	0.000	0.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.786	-0.654	0.000
y	-0.654	-29.052	0.000
z	0.000	0.000	-29.614

Traceless
	x	y	z
x	-8.454	-0.654	0.000
y	-0.654	4.648	0.000
z	0.000	0.000	3.805

Polar
3z²-r²	7.610
x²-y²	-8.735
xy	-0.654
xz	0.000
yz	0.000

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

	x	y	z
x	7.544	0.214	0.000
y	0.214	5.816	0.000
z	0.000	0.000	5.370

<r²> (average value of r²) Å²

<r²>	133.014
(<r²>)^1/2	11.533

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-638.438531
Energy at 298.15K	-638.443523
HF Energy	-638.438531
Nuclear repulsion energy	161.327741

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 HSEh1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3039	3.24
2	A	3108	2989	21.22
3	A	3095	2977	7.30
4	A	3044	2928	25.58
5	A	1489	1432	5.31
6	A	1458	1403	10.36
7	A	1417	1363	8.56
8	A	1327	1276	24.87
9	A	1274	1225	0.31
10	A	1219	1173	5.93
11	A	1121	1078	67.90
12	A	1062	1021	24.91
13	A	979	942	7.87
14	A	858	825	9.24
15	A	693	667	28.23
16	A	466	448	12.31
17	A	286	275	1.09
18	A	129	124	1.96

Unscaled Zero Point Vibrational Energy (zpe) 13091.9 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 12591.8 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
0.46110	0.10867	0.09545

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.833	-0.296
C2	1.193	0.410	0.363
Cl3	-1.433	-0.284	0.064
F4	1.678	-0.749	-0.203
H5	-0.380	1.818	0.065
H6	0.025	0.863	-1.378
H7	1.944	1.194	0.220
H8	1.050	0.235	1.431

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5006	1.7857	2.3724	1.0891	1.0882	2.1265	2.1528
C2	1.5006		2.7326	1.3780	2.1314	2.1443	1.0951	1.0919
Cl3	1.7857	2.7326		3.1570	2.3513	2.3497	3.6896	2.8820
F4	2.3724	1.3780	3.1570		3.3008	2.5905	2.0066	2.0081
H5	1.0891	2.1314	2.3513	3.3008		1.7774	2.4104	2.5329
H6	1.0882	2.1443	2.3497	2.5905	1.7774		2.5187	3.0554
H7	2.1265	1.0951	3.6896	2.0066	2.4104	2.5187		1.7847
H8	2.1528	1.0919	2.8820	2.0081	2.5329	3.0554	1.7847

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	110.933	C1	C2	H7	109.020
C1	C2	H8	111.304	C2	C1	Cl3	112.220
C2	C1	H5	109.766	C2	C1	H6	110.850
Cl3	C1	H5	107.260	Cl3	C1	H6	107.186
F4	C2	H7	107.910	F4	C2	H8	108.225
H5	C1	H6	109.443	H7	C2	H8	109.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.219
2	C	-0.047
3	Cl	-0.248
4	F	-0.406
5	H	0.216
6	H	0.202
7	H	0.235
8	H	0.269

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

	x	y	z	Total
	0.798	2.609	0.298	2.744
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.483	2.411	1.068
y	2.411	-29.651	-0.557
z	1.068	-0.557	-29.576

Traceless
	x	y	z
x	-3.869	2.411	1.068
y	2.411	1.878	-0.557
z	1.068	-0.557	1.991

Polar
3z²-r²	3.982
x²-y²	-3.832
xy	2.411
xz	1.068
yz	-0.557

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

	x	y	z
x	7.144	0.620	-0.009
y	0.620	6.105	-0.089
z	-0.009	-0.089	5.567

<r²> (average value of r²) Å²

<r²>	116.049
(<r²>)^1/2	10.773

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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: HSEh1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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