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/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.294717
Energy at 298.15K	-638.299474
HF Energy	-638.294717
Nuclear repulsion energy	155.425191

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	3007	14.85
2	A'	2993	2975	16.34
3	A'	1433	1424	2.42
4	A'	1414	1405	4.38
5	A'	1330	1322	1.67
6	A'	1204	1197	5.22
7	A'	1057	1051	10.56
8	A'	986	980	121.78
9	A'	744	740	40.29
10	A'	369	367	2.26
11	A'	231	230	11.02
12	A"	3100	3081	6.02
13	A"	3054	3035	10.95
14	A"	1235	1227	0.00
15	A"	1150	1143	0.69
16	A"	1006	1000	1.16
17	A"	763	758	1.03
18	A"	117	116	8.95

Unscaled Zero Point Vibrational Energy (zpe) 12605.7 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 12528.8 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/aug-cc-pVDZ

A	B	C
0.98112	0.07827	0.07461

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.625	0.000
C2	0.989	-0.530	0.000
Cl3	-1.680	-0.051	0.000
F4	2.294	0.013	0.000
H5	0.108	1.248	0.904
H6	0.108	1.248	-0.904
H7	0.880	-1.156	0.906
H8	0.880	-1.156	-0.906

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5205	1.8108	2.3745	1.1029	1.1029	2.1831	2.1831
C2	1.5205		2.7112	1.4138	2.1802	2.1802	1.1065	1.1065
Cl3	1.8108	2.7112		3.9745	2.3873	2.3873	2.9314	2.9314
F4	2.3745	1.4138	3.9745		2.6689	2.6689	2.0461	2.0461
H5	1.1029	2.1802	2.3873	2.6689		1.8081	2.5242	3.1062
H6	1.1029	2.1802	2.3873	2.6689	1.8081		3.1062	2.5242
H7	2.1831	1.1065	2.9314	2.0461	2.5242	3.1062		1.8122
H8	2.1831	1.1065	2.9314	2.0461	3.1062	2.5242	1.8122

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	107.987	C1	C2	H7	111.441
C1	C2	H8	111.441	C2	C1	Cl3	108.636
C2	C1	H5	111.425	C2	C1	H6	111.425
Cl3	C1	H5	107.539	Cl3	C1	H6	107.539
F4	C2	H7	107.933	F4	C2	H8	107.933
H5	C1	H6	110.107	H7	C2	H8	109.955

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.124
2	C	1.070
3	Cl	-0.070
4	F	-0.400
5	H	-0.111
6	H	-0.111
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
	0.009	0.079	0.000	0.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.151	-0.706	0.000
y	-0.706	-29.437	0.000
z	0.000	0.000	-30.015

Traceless
	x	y	z
x	-8.426	-0.706	0.000
y	-0.706	4.646	0.000
z	0.000	0.000	3.779

Polar
3z²-r²	7.558
x²-y²	-8.715
xy	-0.706
xz	0.000
yz	0.000

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

	x	y	z
x	8.045	0.237	0.000
y	0.237	6.037	0.000
z	0.000	0.000	5.537

<r²> (average value of r²) Å²

<r²>	136.232
(<r²>)^1/2	11.672

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.294233
Energy at 298.15K	-638.299099
HF Energy	-638.294233
Nuclear repulsion energy	159.010939

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3066	3.82
2	A	3037	3019	16.71
3	A	3013	2995	12.06
4	A	2966	2948	25.75
5	A	1409	1400	4.46
6	A	1379	1371	10.86
7	A	1339	1331	6.04
8	A	1255	1248	25.05
9	A	1209	1202	0.89
10	A	1156	1149	3.07
11	A	1063	1056	45.58
12	A	1001	995	40.80
13	A	934	929	12.64
14	A	813	808	11.28
15	A	657	653	28.43
16	A	445	442	11.91
17	A	276	275	1.11
18	A	122	121	1.85

Unscaled Zero Point Vibrational Energy (zpe) 12580.7 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 12504.0 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.44985	0.10530	0.09263

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.839	-0.304
C2	1.201	0.421	0.371
Cl3	-1.456	-0.287	0.065
F4	1.710	-0.758	-0.204
H5	-0.384	1.840	0.057
H6	0.030	0.857	-1.401
H7	1.962	1.216	0.226
H8	1.056	0.234	1.452

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5114	1.8116	2.4049	1.1049	1.1035	2.1484	2.1796
C2	1.5114		2.7669	1.4069	2.1500	2.1681	1.1104	1.1069
Cl3	1.8116	2.7669		3.2124	2.3819	2.3804	3.7378	2.9163
F4	2.4049	1.4069	3.2124		3.3466	2.6200	2.0360	2.0379
H5	1.1049	2.1500	2.3819	3.3466		1.8060	2.4332	2.5686
H6	1.1035	2.1681	2.3804	2.6200	1.8060		2.5511	3.0952
H7	2.1484	1.1104	3.7378	2.0360	2.4332	2.5511		1.8142
H8	2.1796	1.1069	2.9163	2.0379	2.5686	3.0952	1.8142

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	110.937	C1	C2	H7	109.100
C1	C2	H8	111.773	C2	C1	Cl3	112.428
C2	C1	H5	109.542	C2	C1	H6	111.054
Cl3	C1	H5	107.002	Cl3	C1	H6	106.969
F4	C2	H7	107.380	F4	C2	H8	107.733
H5	C1	H6	109.724	H7	C2	H8	109.814

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.115
2	C	1.032
3	Cl	-0.070
4	F	-0.391
5	H	-0.089
6	H	-0.101
7	H	-0.260
8	H	-0.236

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

	x	y	z	Total
	0.781	2.610	0.294	2.740
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.937	2.472	1.073
y	2.472	-29.992	-0.555
z	1.073	-0.555	-29.947

Traceless
	x	y	z
x	-3.967	2.472	1.073
y	2.472	1.950	-0.555
z	1.073	-0.555	2.017

Polar
3z²-r²	4.035
x²-y²	-3.945
xy	2.472
xz	1.073
yz	-0.555

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

	x	y	z
x	7.555	0.645	-0.005
y	0.645	6.384	-0.080
z	-0.005	-0.080	5.771

<r²> (average value of r²) Å²

<r²>	119.179
(<r²>)^1/2	10.917

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

using model chemistry: PBEPBE/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: PBEPBE/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-)