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/6-31G

	hartrees
Energy at 0K	-638.520312
Energy at 298.15K	-638.524987
HF Energy	-638.520312
Nuclear repulsion energy	151.274434

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3043	11.02
2	A'	3013	2990	20.33
3	A'	1519	1507	1.70
4	A'	1494	1483	3.34
5	A'	1382	1371	1.21
6	A'	1255	1246	16.76
7	A'	1047	1039	5.77
8	A'	936	929	66.32
9	A'	653	648	51.60
10	A'	340	338	2.13
11	A'	221	220	16.40
12	A"	3144	3120	11.02
13	A"	3072	3049	22.39
14	A"	1278	1268	0.11
15	A"	1160	1151	0.53
16	A"	1021	1013	1.79
17	A"	801	795	1.92
18	A"	119	118	12.09

Unscaled Zero Point Vibrational Energy (zpe) 12759.9 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 12663.0 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/6-31G

A	B	C
0.95971	0.07347	0.07011

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.631	0.000
C2	1.051	-0.473	0.000
Cl3	-1.736	-0.178	0.000
F4	2.350	0.198	0.000
H5	0.043	1.251	0.903
H6	0.043	1.251	-0.903
H7	0.989	-1.100	0.902
H8	0.989	-1.100	-0.902

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5250	1.9159	2.3892	1.0958	1.0958	2.1886	2.1886
C2	1.5250		2.8035	1.4614	2.1919	2.1919	1.1003	1.1003
Cl3	1.9159	2.8035		4.1033	2.4544	2.4544	3.0154	3.0154
F4	2.3892	1.4614	4.1033		2.6914	2.6914	2.0856	2.0856
H5	1.0958	2.1919	2.4544	2.6914		1.8058	2.5341	3.1112
H6	1.0958	2.1919	2.4544	2.6914	1.8058		3.1112	2.5341
H7	2.1886	1.1003	3.0154	2.0856	2.5341	3.1112		1.8043
H8	2.1886	1.1003	3.0154	2.0856	3.1112	2.5341	1.8043

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	106.242	C1	C2	H7	111.938
C1	C2	H8	111.938	C2	C1	Cl3	108.590
C2	C1	H5	112.482	C2	C1	H6	112.482
Cl3	C1	H5	105.930	Cl3	C1	H6	105.930
F4	C2	H7	108.177	F4	C2	H8	108.177
H5	C1	H6	110.966	H7	C2	H8	110.154

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.390
2	C	0.069
3	Cl	-0.066
4	F	-0.310
5	H	0.197
6	H	0.197
7	H	0.152
8	H	0.152

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

	x	y	z	Total
	0.389	0.100	0.000	0.402
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.184	-1.679	0.000
y	-1.679	-28.852	0.000
z	0.000	0.000	-29.533

Traceless
	x	y	z
x	-9.991	-1.679	0.000
y	-1.679	5.506	0.000
z	0.000	0.000	4.485

Polar
3z²-r²	8.971
x²-y²	-10.332
xy	-1.679
xz	0.000
yz	0.000

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

	x	y	z
x	6.573	0.764	0.000
y	0.764	4.003	0.000
z	0.000	0.000	3.505

<r²> (average value of r²) Å²

<r²>	143.288
(<r²>)^1/2	11.970

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-638.519177
Energy at 298.15K	-638.523969
HF Energy	-638.519177
Nuclear repulsion energy	155.205778

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3101	6.88
2	A	3051	3028	20.71
3	A	3042	3019	11.94
4	A	2964	2942	26.50
5	A	1492	1481	2.36
6	A	1468	1456	8.36
7	A	1392	1382	11.29
8	A	1304	1294	33.65
9	A	1219	1210	0.87
10	A	1171	1162	0.68
11	A	1057	1048	11.24
12	A	998	991	32.32
13	A	937	930	16.22
14	A	821	815	11.68
15	A	577	572	31.66
16	A	432	428	16.80
17	A	272	270	1.67
18	A	118	117	2.49

Unscaled Zero Point Vibrational Energy (zpe) 12719.8 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 12623.1 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/6-31G

A	B	C
0.42039	0.10103	0.08830

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.034	0.882	-0.315
C2	1.236	0.432	0.382
Cl3	-1.501	-0.286	0.065
F4	1.721	-0.802	-0.205
H5	-0.355	1.872	0.036
H6	0.070	0.868	-1.406
H7	2.017	1.202	0.238
H8	1.078	0.262	1.458

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5167	1.9131	2.4350	1.0982	1.0964	2.1484	2.1826
C2	1.5167		2.8470	1.4502	2.1735	2.1787	1.1064	1.1010
Cl3	1.9131	2.8470		3.2742	2.4438	2.4422	3.8238	2.9818
F4	2.4350	1.4502	3.2742		3.3941	2.6382	2.0736	2.0765
H5	1.0982	2.1735	2.4438	3.3941		1.8074	2.4734	2.5824
H6	1.0964	2.1787	2.4422	2.6382	1.8074		2.5702	3.0963
H7	2.1484	1.1064	3.8238	2.0736	2.4734	2.5702		1.8043
H8	2.1826	1.1010	2.9818	2.0765	2.5824	3.0963	1.8043

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	110.295	C1	C2	H7	108.974
C1	C2	H8	112.001	C2	C1	Cl3	111.694
C2	C1	H5	111.444	C2	C1	H6	111.967
Cl3	C1	H5	105.263	Cl3	C1	H6	105.229
F4	C2	H7	107.639	F4	C2	H8	108.186
H5	C1	H6	110.878	H7	C2	H8	109.646

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.389
2	C	0.071
3	Cl	-0.055
4	F	-0.304
5	H	0.180
6	H	0.200
7	H	0.141
8	H	0.156

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

	x	y	z	Total
	1.197	3.106	0.319	3.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.032	2.547	1.251
y	2.547	-29.514	-0.491
z	1.251	-0.491	-29.294

Traceless
	x	y	z
x	-4.629	2.547	1.251
y	2.547	2.149	-0.491
z	1.251	-0.491	2.479

Polar
3z²-r²	4.959
x²-y²	-4.519
xy	2.547
xz	1.251
yz	-0.491

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

	x	y	z
x	5.824	1.091	-0.189
y	1.091	4.576	-0.127
z	-0.189	-0.127	3.663

<r²> (average value of r²) Å²

<r²>	123.639
(<r²>)^1/2	11.119

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

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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