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 BLYP/TZVP

	hartrees
Energy at 0K	-638.680647
Energy at 298.15K	-638.685390
HF Energy	-638.680647
Nuclear repulsion energy	154.279844

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3028	3021	16.08
2	A'	2987	2980	19.05
3	A'	1476	1473	1.72
4	A'	1459	1455	2.77
5	A'	1375	1371	2.71
6	A'	1250	1247	14.77
7	A'	1028	1026	5.81
8	A'	951	948	120.62
9	A'	704	702	46.72
10	A'	359	359	2.43
11	A'	231	231	12.77
12	A"	3092	3084	9.73
13	A"	3038	3030	15.37
14	A"	1262	1259	0.02
15	A"	1176	1173	0.67
16	A"	1023	1021	1.85
17	A"	784	782	0.61
18	A"	120	119	10.25

Unscaled Zero Point Vibrational Energy (zpe) 12671.2 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12639.5 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 BLYP/TZVP

A	B	C
0.98456	0.07661	0.07308

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.624	0.000
C2	1.013	-0.515	0.000
Cl3	-1.701	-0.083	0.000
F4	2.313	0.059	0.000
H5	0.089	1.243	0.897
H6	0.089	1.243	-0.897
H7	0.919	-1.137	0.899
H8	0.919	-1.137	-0.899

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5239	1.8416	2.3812	1.0929	1.0929	2.1804	2.1804
C2	1.5239		2.7475	1.4215	2.1785	2.1785	1.0972	1.0972
Cl3	1.8416	2.7475		4.0163	2.4004	2.4004	2.9636	2.9636
F4	2.3812	1.4215	4.0163		2.6745	2.6745	2.0449	2.0449
H5	1.0929	2.1785	2.4004	2.6745		1.7934	2.5202	3.0944
H6	1.0929	2.1785	2.4004	2.6745	1.7934		3.0944	2.5202
H7	2.1804	1.0972	2.9636	2.0449	2.5202	3.0944		1.7977
H8	2.1804	1.0972	2.9636	2.0449	3.0944	2.5202	1.7977

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	107.834	C1	C2	H7	111.543
C1	C2	H8	111.543	C2	C1	Cl3	109.079
C2	C1	H5	111.651	C2	C1	H6	111.651
Cl3	C1	H5	106.983	Cl3	C1	H6	106.983
F4	C2	H7	107.866	F4	C2	H8	107.866
H5	C1	H6	110.267	H7	C2	H8	110.023

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.222
2	C	0.005
3	Cl	-0.122
4	F	-0.239
5	H	0.165
6	H	0.165
7	H	0.124
8	H	0.124

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

	x	y	z	Total
	-0.031	0.035	0.000	0.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.688	-0.883	0.000
y	-0.883	-29.396	0.000
z	0.000	0.000	-29.999

Traceless
	x	y	z
x	-8.991	-0.883	0.000
y	-0.883	4.947	0.000
z	0.000	0.000	4.043

Polar
3z²-r²	8.086
x²-y²	-9.292
xy	-0.883
xz	0.000
yz	0.000

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

	x	y	z
x	7.078	0.384	0.000
y	0.384	4.922	0.000
z	0.000	0.000	4.490

<r²> (average value of r²) Å²

<r²>	138.574
(<r²>)^1/2	11.772

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-638.679768
Energy at 298.15K	-638.684631
HF Energy	-638.679768
Nuclear repulsion energy	157.878965

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3065	7.00
2	A	3018	3010	26.23
3	A	3009	3001	7.35
4	A	2949	2941	28.24
5	A	1454	1450	3.65
6	A	1428	1424	8.10
7	A	1382	1378	11.71
8	A	1294	1291	32.72
9	A	1231	1228	1.06
10	A	1175	1172	1.50
11	A	1045	1042	19.31
12	A	998	996	67.72
13	A	933	931	9.09
14	A	817	815	17.39
15	A	619	618	32.21
16	A	448	447	14.33
17	A	277	277	1.21
18	A	127	126	2.19

Unscaled Zero Point Vibrational Energy (zpe) 12637.5 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12606.0 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 BLYP/TZVP

A	B	C
0.44739	0.10296	0.09070

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

Geometric Data calculated at BLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.072	0.845	-0.304
C2	1.214	0.420	0.373
Cl3	-1.477	-0.286	0.064
F4	1.727	-0.763	-0.204
H5	-0.370	1.837	0.053
H6	0.039	0.861	-1.393
H7	1.969	1.210	0.230
H8	1.069	0.237	1.445

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5149	1.8409	2.4155	1.0955	1.0938	2.1416	2.1757
C2	1.5149		2.7993	1.4120	2.1501	2.1663	1.1023	1.0980
Cl3	1.8409	2.7993		3.2505	2.3942	2.3944	3.7606	2.9432
F4	2.4155	1.4120	3.2505		3.3506	2.6273	2.0349	2.0380
H5	1.0955	2.1501	2.3942	3.3506		1.7913	2.4286	2.5634
H6	1.0938	2.1663	2.3944	2.6273	1.7913		2.5462	3.0830
H7	2.1416	1.1023	3.7606	2.0349	2.4286	2.5462		1.7985
H8	2.1757	1.0980	2.9432	2.0380	2.5634	3.0830	1.7985

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	111.190	C1	C2	H7	108.805
C1	C2	H8	111.762	C2	C1	Cl3	112.702
C2	C1	H5	109.869	C2	C1	H6	111.263
Cl3	C1	H5	106.466	Cl3	C1	H6	106.564
F4	C2	H7	107.423	F4	C2	H8	107.917
H5	C1	H6	109.810	H7	C2	H8	109.643

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.208
2	C	0.002
3	Cl	-0.119
4	F	-0.230
5	H	0.147
6	H	0.164
7	H	0.116
8	H	0.127

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

	x	y	z	Total
	0.791	2.757	0.334	2.888
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.135	2.618	1.114
y	2.618	-29.988	-0.538
z	1.114	-0.538	-29.893

Traceless
	x	y	z
x	-4.195	2.618	1.114
y	2.618	2.026	-0.538
z	1.114	-0.538	2.168

Polar
3z²-r²	4.336
x²-y²	-4.147
xy	2.618
xz	1.114
yz	-0.538

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

	x	y	z
x	6.550	0.885	-0.068
y	0.885	5.364	-0.137
z	-0.068	-0.137	4.666

<r²> (average value of r²) Å²

<r²>	121.072
(<r²>)^1/2	11.003

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

using model chemistry: BLYP/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: BLYP/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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