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/6-31G

	hartrees
Energy at 0K	-638.187004
Energy at 298.15K	-638.191727
HF Energy	-638.187004
Nuclear repulsion energy	152.578929

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3032	9.81
2	A'	3020	2978	19.22
3	A'	1512	1492	2.62
4	A'	1487	1467	4.75
5	A'	1380	1361	0.85
6	A'	1261	1244	11.33
7	A'	1073	1058	6.73
8	A'	970	956	65.63
9	A'	690	680	47.29
10	A'	351	346	2.01
11	A'	223	220	16.37
12	A"	3155	3111	8.17
13	A"	3083	3041	20.11
14	A"	1279	1261	0.16
15	A"	1164	1148	0.36
16	A"	1032	1018	2.03
17	A"	800	789	2.49
18	A"	121	120	11.83

Unscaled Zero Point Vibrational Energy (zpe) 12837.8 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 12660.7 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 PBEPBE/6-31G

A	B	C
0.96873	0.07497	0.07152

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.626	0.000
C2	1.034	-0.486	0.000
Cl3	-1.719	-0.149	0.000
F4	2.332	0.159	0.000
H5	0.061	1.248	0.902
H6	0.061	1.248	-0.902
H7	0.957	-1.114	0.902
H8	0.957	-1.114	-0.902

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5182	1.8855	2.3781	1.0975	1.0975	2.1807	2.1807
C2	1.5182		2.7732	1.4493	2.1833	2.1833	1.1017	1.1017
Cl3	1.8855	2.7732		4.0623	2.4354	2.4354	2.9839	2.9839
F4	2.3781	1.4493	4.0623		2.6754	2.6754	2.0793	2.0793
H5	1.0975	2.1833	2.4354	2.6754		1.8046	2.5258	3.1041
H6	1.0975	2.1833	2.4354	2.6754	1.8046		3.1041	2.5258
H7	2.1807	1.1017	2.9839	2.0793	2.5258	3.1041		1.8041
H8	2.1807	1.1017	2.9839	2.0793	3.1041	2.5258	1.8041

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	106.503	C1	C2	H7	111.699
C1	C2	H8	111.699	C2	C1	Cl3	108.652
C2	C1	H5	112.170	C2	C1	H6	112.170
Cl3	C1	H5	106.450	Cl3	C1	H6	106.450
F4	C2	H7	108.428	F4	C2	H8	108.428
H5	C1	H6	110.599	H7	C2	H8	109.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.490
2	C	0.016
3	Cl	-0.035
4	F	-0.308
5	H	0.229
6	H	0.229
7	H	0.180
8	H	0.180

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

	x	y	z	Total
	0.339	0.088	0.000	0.350
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.960	-1.467	0.000
y	-1.467	-28.764	0.000
z	0.000	0.000	-29.470

Traceless
	x	y	z
x	-9.844	-1.467	0.000
y	-1.467	5.451	0.000
z	0.000	0.000	4.392

Polar
3z²-r²	8.785
x²-y²	-10.196
xy	-1.467
xz	0.000
yz	0.000

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

	x	y	z
x	6.394	0.679	0.000
y	0.679	3.983	0.000
z	0.000	0.000	3.513

<r²> (average value of r²) Å²

<r²>	140.868
(<r²>)^1/2	11.869

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-638.186163
Energy at 298.15K	-638.191004
HF Energy	-638.186163
Nuclear repulsion energy	156.530605

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3093	4.76
2	A	3062	3020	22.56
3	A	3054	3012	6.54
4	A	2980	2939	23.82
5	A	1486	1466	3.63
6	A	1459	1439	11.50
7	A	1390	1371	9.24
8	A	1308	1290	27.34
9	A	1228	1211	0.83
10	A	1179	1163	0.77
11	A	1078	1063	17.28
12	A	1016	1002	29.88
13	A	951	938	17.39
14	A	832	820	8.44
15	A	610	602	30.40
16	A	438	432	15.30
17	A	276	273	1.59
18	A	120	118	2.43

Unscaled Zero Point Vibrational Energy (zpe) 12800.8 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 12624.1 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/6-31G

A	B	C
0.42556	0.10327	0.09013

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.045	0.873	-0.311
C2	1.224	0.431	0.376
Cl3	-1.482	-0.286	0.065
F4	1.704	-0.797	-0.203
H5	-0.362	1.866	0.040
H6	0.062	0.868	-1.403
H7	2.002	1.205	0.225
H8	1.071	0.269	1.455

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5093	1.8843	2.4208	1.0997	1.0981	2.1418	2.1747
C2	1.5093		2.8168	1.4397	2.1651	2.1697	1.1071	1.1023
Cl3	1.8843	2.8168		3.2376	2.4266	2.4232	3.7928	2.9590
F4	2.4208	1.4397	3.2376		3.3791	2.6283	2.0682	2.0699
H5	1.0997	2.1651	2.4266	3.3791		1.8060	2.4617	2.5704
H6	1.0981	2.1697	2.4232	2.6283	1.8060		2.5555	3.0901
H7	2.1418	1.1071	3.7928	2.0682	2.4617	2.5555		1.8045
H8	2.1747	1.1023	2.9590	2.0699	2.5704	3.0901	1.8045

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	110.325	C1	C2	H7	108.920
C1	C2	H8	111.805	C2	C1	Cl3	111.728
C2	C1	H5	111.201	C2	C1	H6	111.662
Cl3	C1	H5	105.799	Cl3	C1	H6	105.639
F4	C2	H7	107.889	F4	C2	H8	108.304
H5	C1	H6	110.524	H7	C2	H8	109.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.487
2	C	0.016
3	Cl	-0.025
4	F	-0.301
5	H	0.212
6	H	0.232
7	H	0.170
8	H	0.183

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

	x	y	z	Total
	1.154	3.084	0.313	3.307
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.858	2.519	1.218
y	2.519	-29.444	-0.478
z	1.218	-0.478	-29.243

Traceless
	x	y	z
x	-4.514	2.519	1.218
y	2.519	2.106	-0.478
z	1.218	-0.478	2.408

Polar
3z²-r²	4.816
x²-y²	-4.414
xy	2.519
xz	1.218
yz	-0.478

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

	x	y	z
x	5.703	1.044	-0.171
y	1.044	4.541	-0.130
z	-0.171	-0.130	3.667

<r²> (average value of r²) Å²

<r²>	121.591
(<r²>)^1/2	11.027

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

using model chemistry: PBEPBE/6-31G

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/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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