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/3-21G

	hartrees
Energy at 0K	-635.393466
Energy at 298.15K	-635.398141
HF Energy	-635.393466
Nuclear repulsion energy	151.615618

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3053	7.67
2	A'	2985	2969	23.23
3	A'	1544	1536	0.82
4	A'	1503	1495	4.33
5	A'	1403	1395	1.93
6	A'	1240	1233	15.66
7	A'	1011	1005	3.77
8	A'	994	989	53.84
9	A'	648	644	50.15
10	A'	335	333	1.40
11	A'	213	212	15.09
12	A"	3143	3126	6.57
13	A"	3027	3010	29.44
14	A"	1300	1293	0.24
15	A"	1182	1176	0.24
16	A"	1008	1003	1.30
17	A"	800	796	2.26
18	A"	123	122	9.84

Unscaled Zero Point Vibrational Energy (zpe) 12764.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12694.2 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/3-21G

A	B	C
0.94972	0.07402	0.07056

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	1.061	-0.455	0.000
Cl3	-1.728	-0.201	0.000
F4	2.337	0.210	0.000
H5	0.034	1.262	0.906
H6	0.034	1.262	-0.906
H7	0.956	-1.083	0.899
H8	0.956	-1.083	-0.899

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5313	1.9258	2.3778	1.0943	1.0943	2.1733	2.1733
C2	1.5313		2.8011	1.4391	2.1962	2.1962	1.1018	1.1018
Cl3	1.9258	2.8011		4.0861	2.4628	2.4628	2.9656	2.9656
F4	2.3778	1.4391	4.0861		2.6888	2.6888	2.0949	2.0949
H5	1.0943	2.1962	2.4628	2.6888		1.8117	2.5200	3.0997
H6	1.0943	2.1962	2.4628	2.6888	1.8117		3.0997	2.5200
H7	2.1733	1.1018	2.9656	2.0949	2.5200	3.0997		1.7982
H8	2.1733	1.1018	2.9656	2.0949	3.0997	2.5200	1.7982

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	106.317	C1	C2	H7	110.187
C1	C2	H8	110.187	C2	C1	Cl3	107.695
C2	C1	H5	112.475	C2	C1	H6	112.475
Cl3	C1	H5	105.965	Cl3	C1	H6	105.965
F4	C2	H7	110.371	F4	C2	H8	110.371
H5	C1	H6	111.742	H7	C2	H8	109.374

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.523
2	C	-0.062
3	Cl	-0.065
4	F	-0.254
5	H	0.252
6	H	0.252
7	H	0.200
8	H	0.200

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

	x	y	z	Total
	0.851	0.275	0.000	0.894
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.105	-1.390	0.000
y	-1.390	-28.990	0.000
z	0.000	0.000	-29.633

Traceless
	x	y	z
x	-8.793	-1.390	0.000
y	-1.390	4.879	0.000
z	0.000	0.000	3.914

Polar
3z²-r²	7.828
x²-y²	-9.115
xy	-1.390
xz	0.000
yz	0.000

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

	x	y	z
x	6.279	0.813	0.000
y	0.813	3.821	0.000
z	0.000	0.000	3.298

<r²> (average value of r²) Å²

<r²>	142.307
(<r²>)^1/2	11.929

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-635.392811
Energy at 298.15K	-635.397596
HF Energy	-635.392811
Nuclear repulsion energy	156.174398

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3117	4.30
2	A	3062	3045	8.49
3	A	2998	2982	25.94
4	A	2924	2908	31.46
5	A	1522	1513	2.24
6	A	1476	1468	7.95
7	A	1418	1411	11.86
8	A	1307	1299	25.47
9	A	1227	1220	4.13
10	A	1190	1183	1.11
11	A	1055	1049	23.93
12	A	1016	1010	23.63
13	A	922	917	7.91
14	A	826	821	2.62
15	A	582	579	30.06
16	A	427	425	14.22
17	A	267	266	1.28
18	A	109	109	1.68

Unscaled Zero Point Vibrational Energy (zpe) 12730.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12660.6 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/3-21G

A	B	C
0.40640	0.10551	0.09079

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	0.922	-0.305
C2	1.248	0.415	0.369
Cl3	-1.474	-0.286	0.065
F4	1.650	-0.828	-0.205
H5	-0.338	1.893	0.088
H6	0.067	0.927	-1.396
H7	2.040	1.176	0.214
H8	1.078	0.298	1.452

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5233	1.9265	2.4214	1.0954	1.0946	2.1393	2.1641
C2	1.5233		2.8275	1.4269	2.1870	2.1849	1.1090	1.1028
Cl3	1.9265	2.8275		3.1829	2.4578	2.4463	3.8088	2.9629
F4	2.4214	1.4269	3.1829		3.3836	2.6468	2.0842	2.0844
H5	1.0954	2.1870	2.4578	3.3836		1.8172	2.4871	2.5320
H6	1.0946	2.1849	2.4463	2.6468	1.8172		2.5585	3.0873
H7	2.1393	1.1090	3.8088	2.0842	2.4871	2.5585		1.7967
H8	2.1641	1.1028	2.9629	2.0844	2.5320	3.0873	1.7967

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	110.280	C1	C2	H7	107.681
C1	C2	H8	109.960	C2	C1	Cl3	109.543
C2	C1	H5	112.232	C2	C1	H6	112.109
Cl3	C1	H5	105.521	Cl3	C1	H6	104.769
F4	C2	H7	109.911	F4	C2	H8	110.308
H5	C1	H6	112.149	H7	C2	H8	108.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.524
2	C	-0.054
3	Cl	-0.054
4	F	-0.251
5	H	0.237
6	H	0.255
7	H	0.189
8	H	0.202

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

	x	y	z	Total
	1.497	2.833	0.204	3.210
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.467	2.012	0.975
y	2.012	-29.407	-0.390
z	0.975	-0.390	-29.435

Traceless
	x	y	z
x	-4.046	2.012	0.975
y	2.012	2.044	-0.390
z	0.975	-0.390	2.003

Polar
3z²-r²	4.005
x²-y²	-4.060
xy	2.012
xz	0.975
yz	-0.390

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

	x	y	z
x	5.579	1.173	-0.171
y	1.173	4.381	-0.140
z	-0.171	-0.140	3.445

<r²> (average value of r²) Å²

<r²>	121.025
(<r²>)^1/2	11.001

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

using model chemistry: BLYP/3-21G

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/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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