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 B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-638.663874
Energy at 298.15K	-638.668724
HF Energy	-638.663874
Nuclear repulsion energy	156.656806

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	2987	14.86
2	A'	3043	2936	21.00
3	A'	1520	1467	1.20
4	A'	1490	1438	4.03
5	A'	1424	1374	5.67
6	A'	1273	1228	12.95
7	A'	1082	1045	106.88
8	A'	1064	1027	3.42
9	A'	766	740	44.91
10	A'	380	366	1.91
11	A'	239	231	9.85
12	A"	3161	3050	8.26
13	A"	3093	2984	21.33
14	A"	1296	1251	0.01
15	A"	1220	1177	1.45
16	A"	1055	1018	1.80
17	A"	791	763	0.61
18	A"	126	121	8.30

Unscaled Zero Point Vibrational Energy (zpe) 13057.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12600.5 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 B3LYP/6-31G(2df,p)

A	B	C
1.00235	0.07918	0.07549

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.615	0.000
C2	1.006	-0.526	0.000
Cl3	-1.674	-0.053	0.000
F4	2.271	0.022	0.000
H5	0.107	1.234	0.891
H6	0.107	1.234	-0.891
H7	0.883	-1.150	0.892
H8	0.883	-1.150	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5207	1.8021	2.3468	1.0902	1.0902	2.1659	2.1659
C2	1.5207		2.7207	1.3785	2.1675	2.1675	1.0955	1.0955
Cl3	1.8021	2.7207		3.9451	2.3714	2.3714	2.9217	2.9217
F4	2.3468	1.3785	3.9451		2.6349	2.6349	2.0234	2.0234
H5	1.0902	2.1675	2.3714	2.6349		1.7817	2.5076	3.0765
H6	1.0902	2.1675	2.3714	2.6349	1.7817		3.0765	2.5076
H7	2.1659	1.0955	2.9217	2.0234	2.5076	3.0765		1.7832
H8	2.1659	1.0955	2.9217	2.0234	3.0765	2.5076	1.7832

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	110.718
C1	C2	H8	110.718	C2	C1	Cl3	109.636
C2	C1	H5	111.154	C2	C1	H6	111.154
Cl3	C1	H5	107.585	Cl3	C1	H6	107.585
F4	C2	H7	109.214	F4	C2	H8	109.214
H5	C1	H6	109.595	H7	C2	H8	108.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.198
2	C	-0.044
3	Cl	-0.173
4	F	-0.153
5	H	0.161
6	H	0.161
7	H	0.123
8	H	0.123

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

	x	y	z	Total
	0.366	0.135	0.000	0.390
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.653	-0.586	0.000
y	-0.586	-28.690	0.000
z	0.000	0.000	-29.265

Traceless
	x	y	z
x	-7.675	-0.586	0.000
y	-0.586	4.269	0.000
z	0.000	0.000	3.407

Polar
3z²-r²	6.813
x²-y²	-7.963
xy	-0.586
xz	0.000
yz	0.000

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

	x	y	z
x	6.468	0.286	0.000
y	0.286	4.710	0.000
z	0.000	0.000	4.399

<r²> (average value of r²) Å²

<r²>	134.222
(<r²>)^1/2	11.585

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-638.663639
Energy at 298.15K	-638.668594
HF Energy	-638.663639
Nuclear repulsion energy	160.819510

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3041	5.77
2	A	3089	2981	22.53
3	A	3073	2965	14.43
4	A	3012	2906	32.14
5	A	1502	1449	3.10
6	A	1462	1411	7.43
7	A	1430	1380	13.93
8	A	1327	1281	31.73
9	A	1271	1227	0.88
10	A	1218	1175	5.41
11	A	1119	1080	63.71
12	A	1063	1026	12.81
13	A	966	932	5.06
14	A	858	828	6.77
15	A	673	649	30.49
16	A	464	447	11.61
17	A	280	270	0.88
18	A	127	122	1.65

Unscaled Zero Point Vibrational Energy (zpe) 13041.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12585.4 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 B3LYP/6-31G(2df,p)

A	B	C
0.44945	0.10939	0.09535

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.855	-0.290
C2	1.215	0.407	0.355
Cl3	-1.434	-0.283	0.065
F4	1.650	-0.770	-0.202
H5	-0.373	1.835	0.089
H6	0.023	0.896	-1.375
H7	1.976	1.182	0.185
H8	1.085	0.265	1.434

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5134	1.8044	2.3738	1.0914	1.0907	2.1349	2.1618
C2	1.5134		2.7526	1.3723	2.1520	2.1569	1.0996	1.0959
Cl3	1.8044	2.7526		3.1332	2.3697	2.3632	3.7137	2.9192
F4	2.3738	1.3723	3.1332		3.3106	2.6071	2.0162	2.0162
H5	1.0914	2.1520	2.3697	3.3106		1.7836	2.4400	2.5296
H6	1.0907	2.1569	2.3632	2.6071	1.7836		2.5166	3.0684
H7	2.1349	1.0996	3.7137	2.0162	2.4400	2.5166		1.7867
H8	2.1618	1.0959	2.9192	2.0162	2.5296	3.0684	1.7867

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	110.604	C1	C2	H7	108.544
C1	C2	H8	110.880	C2	C1	Cl3	111.824
C2	C1	H5	110.365	C2	C1	H6	110.795
Cl3	C1	H5	107.257	Cl3	C1	H6	106.822
F4	C2	H7	108.803	F4	C2	H8	109.031
H5	C1	H6	109.649	H7	C2	H8	108.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.197
2	C	-0.037
3	Cl	-0.169
4	F	-0.146
5	H	0.151
6	H	0.162
7	H	0.112
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
	1.003	2.470	0.213	2.675
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.682	2.086	0.881
y	2.086	-29.148	-0.496
z	0.881	-0.496	-29.187

Traceless
	x	y	z
x	-3.515	2.086	0.881
y	2.086	1.787	-0.496
z	0.881	-0.496	1.728

Polar
3z²-r²	3.455
x²-y²	-3.534
xy	2.086
xz	0.881
yz	-0.496

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

	x	y	z
x	6.098	0.774	-0.063
y	0.774	5.062	-0.115
z	-0.063	-0.115	4.501

<r²> (average value of r²) Å²

<r²>	115.910
(<r²>)^1/2	10.766

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

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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