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/STO-3G

	hartrees
Energy at 0K	-631.100643
Energy at 298.15K	-631.105130
HF Energy	-631.100643
Nuclear repulsion energy	150.728286

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	2991	0.91
2	A'	3107	2874	12.52
3	A'	1604	1484	0.22
4	A'	1574	1456	1.18
5	A'	1443	1335	4.77
6	A'	1306	1209	17.06
7	A'	1137	1052	19.49
8	A'	994	920	3.96
9	A'	798	738	28.77
10	A'	356	329	0.48
11	A'	216	200	7.11
12	A"	3356	3105	0.87
13	A"	3198	2958	13.18
14	A"	1319	1221	0.05
15	A"	1213	1122	2.78
16	A"	1061	982	0.08
17	A"	782	724	1.34
18	A"	87	81	4.53

Unscaled Zero Point Vibrational Energy (zpe) 13391.8 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 12390.1 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 BLYP/STO-3G

A	B	C
0.94672	0.07254	0.06923

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.057	-0.553	0.000
Cl3	-1.746	-0.029	0.000
F4	2.375	-0.022	0.000
H5	0.107	1.273	0.911
H6	0.107	1.273	-0.911
H7	0.877	-1.192	0.911
H8	0.877	-1.192	-0.911

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5947	1.8703	2.4654	1.1138	1.1138	2.2268	2.2268
C2	1.5947		2.8522	1.4203	2.2507	2.2507	1.1275	1.1275
Cl3	1.8703	2.8522		4.1209	2.4415	2.4415	3.0106	3.0106
F4	2.4654	1.4203	4.1209		2.7652	2.7652	2.1078	2.1078
H5	1.1138	2.2507	2.4415	2.7652		1.8214	2.5823	3.1603
H6	1.1138	2.2507	2.4415	2.7652	1.8214		3.1603	2.5823
H7	2.2268	1.1275	3.0106	2.1078	2.5823	3.1603		1.8223
H8	2.2268	1.1275	3.0106	2.1078	3.1603	2.5823	1.8223

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	109.577	C1	C2	H7	108.550
C1	C2	H8	108.550	C2	C1	Cl3	110.550
C2	C1	H5	111.154	C2	C1	H6	111.154
Cl3	C1	H5	107.059	Cl3	C1	H6	107.059
F4	C2	H7	111.128	F4	C2	H8	111.128
H5	C1	H6	109.700	H7	C2	H8	107.827

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.106
2	C	-0.031
3	Cl	-0.158
4	F	-0.072
5	H	0.104
6	H	0.104
7	H	0.079
8	H	0.079

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

	x	y	z	Total
	1.471	0.365	0.000	1.516
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.195	-0.317	0.000
y	-0.317	-26.813	0.000
z	0.000	0.000	-27.375

Traceless
	x	y	z
x	-6.101	-0.317	0.000
y	-0.317	3.472	0.000
z	0.000	0.000	2.629

Polar
3z²-r²	5.258
x²-y²	-6.382
xy	-0.317
xz	0.000
yz	0.000

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

	x	y	z
x	4.031	0.457	0.000
y	0.457	1.973	0.000
z	0.000	0.000	1.724

<r²> (average value of r²) Å²

<r²>	142.773
(<r²>)^1/2	11.949

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-631.100055
Energy at 298.15K	-631.104642
HF Energy	-631.100055
Nuclear repulsion energy	154.742301

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3102	0.50
2	A	3228	2986	0.36
3	A	3170	2933	12.71
4	A	3075	2845	16.89
5	A	1591	1472	0.98
6	A	1557	1440	2.18
7	A	1452	1343	21.03
8	A	1357	1256	23.94
9	A	1269	1175	0.28
10	A	1225	1133	6.55
11	A	1128	1044	15.76
12	A	1060	980	0.52
13	A	954	883	6.21
14	A	856	792	0.76
15	A	715	662	14.95
16	A	444	410	4.74
17	A	243	224	0.91
18	A	88	81	1.17

Unscaled Zero Point Vibrational Energy (zpe) 13381.5 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 12380.6 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/STO-3G

A	B	C
0.41742	0.10054	0.08750

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.105	0.897	-0.296
C2	1.268	0.417	0.356
Cl3	-1.489	-0.305	0.066
F4	1.739	-0.792	-0.206
H5	-0.409	1.884	0.123
H6	-0.022	0.966	-1.405
H7	2.008	1.256	0.188
H8	1.114	0.316	1.469

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5937	1.8686	2.5026	1.1142	1.1137	2.1976	2.2226
C2	1.5937		2.8647	1.4145	2.2398	2.2504	1.1318	1.1283
Cl3	1.8686	2.8647		3.2763	2.4410	2.4352	3.8321	3.0216
F4	2.5026	1.4145	3.2763		3.4473	2.7620	2.1037	2.1034
H5	1.1142	2.2398	2.4410	3.4473		1.8237	2.4983	2.5672
H6	1.1137	2.2504	2.4352	2.7620	1.8237		2.5968	3.1577
H7	2.1976	1.1318	3.8321	2.1037	2.4983	2.5968		1.8237
H8	2.2226	1.1283	3.0216	2.1034	2.5672	3.1577	1.8237

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	112.452	C1	C2	H7	106.233
C1	C2	H8	108.261	C2	C1	Cl3	111.413
C2	C1	H5	110.356	C2	C1	H6	111.200
Cl3	C1	H5	107.115	Cl3	C1	H6	106.725
F4	C2	H7	110.928	F4	C2	H8	111.127
H5	C1	H6	109.889	H7	C2	H8	107.592

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.107
2	C	-0.028
3	Cl	-0.158
4	F	-0.070
5	H	0.105
6	H	0.105
7	H	0.073
8	H	0.080

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

	x	y	z	Total
	1.523	1.996	-0.051	2.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.574	0.594	0.568
y	0.594	-26.887	-0.285
z	0.568	-0.285	-27.257

Traceless
	x	y	z
x	-3.502	0.594	0.568
y	0.594	2.029	-0.285
z	0.568	-0.285	1.473

Polar
3z²-r²	2.946
x²-y²	-3.687
xy	0.594
xz	0.568
yz	-0.285

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

	x	y	z
x	3.163	0.677	-0.178
y	0.677	2.592	-0.058
z	-0.178	-0.058	1.834

<r²> (average value of r²) Å²

<r²>	122.899
(<r²>)^1/2	11.086

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

using model chemistry: BLYP/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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