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*

	hartrees
Energy at 0K	-638.648791
Energy at 298.15K	-638.653650
HF Energy	-638.648791
Nuclear repulsion energy	156.157589

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2993	17.16
2	A'	3070	2948	23.26
3	A'	1551	1489	0.74
4	A'	1522	1462	4.65
5	A'	1444	1387	5.78
6	A'	1303	1251	18.38
7	A'	1080	1037	104.77
8	A'	1074	1031	4.83
9	A'	764	734	49.55
10	A'	379	364	1.98
11	A'	241	231	11.70
12	A"	3180	3054	11.77
13	A"	3120	2996	25.13
14	A"	1313	1261	0.00
15	A"	1231	1182	1.15
16	A"	1078	1035	2.81
17	A"	804	772	0.74
18	A"	132	126	9.16

Unscaled Zero Point Vibrational Energy (zpe) 13200.4 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12676.3 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*

A	B	C
1.00184	0.07860	0.07496

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	0.000
C2	1.009	-0.528	0.000
Cl3	-1.681	-0.058	0.000
F4	2.278	0.037	0.000
H5	0.111	1.230	0.891
H6	0.111	1.230	-0.891
H7	0.895	-1.152	0.893
H8	0.895	-1.152	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5207	1.8084	2.3493	1.0912	1.0912	2.1687	2.1687
C2	1.5207		2.7305	1.3890	2.1657	2.1657	1.0954	1.0954
Cl3	1.8084	2.7305		3.9601	2.3798	2.3798	2.9378	2.9378
F4	2.3493	1.3890	3.9601		2.6295	2.6295	2.0305	2.0305
H5	1.0912	2.1657	2.3798	2.6295		1.7814	2.5081	3.0776
H6	1.0912	2.1657	2.3798	2.6295	1.7814		3.0776	2.5081
H7	2.1687	1.0954	2.9378	2.0305	2.5081	3.0776		1.7856
H8	2.1687	1.0954	2.9378	2.0305	3.0776	2.5081	1.7856

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	107.601	C1	C2	H7	110.944
C1	C2	H8	110.944	C2	C1	Cl3	109.912
C2	C1	H5	110.962	C2	C1	H6	110.962
Cl3	C1	H5	107.738	Cl3	C1	H6	107.738
F4	C2	H7	109.056	F4	C2	H8	109.056
H5	C1	H6	109.419	H7	C2	H8	109.191

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.395
2	C	0.061
3	Cl	-0.081
4	F	-0.309
5	H	0.207
6	H	0.207
7	H	0.155
8	H	0.155

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

	x	y	z	Total
	0.377	0.106	0.000	0.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.014	-0.635	0.000
y	-0.635	-28.726	0.000
z	0.000	0.000	-29.378

Traceless
	x	y	z
x	-7.962	-0.635	0.000
y	-0.635	4.470	0.000
z	0.000	0.000	3.492

Polar
3z²-r²	6.984
x²-y²	-8.288
xy	-0.635
xz	0.000
yz	0.000

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

	x	y	z
x	6.011	0.383	0.000
y	0.383	4.186	0.000
z	0.000	0.000	3.867

<r²> (average value of r²) Å²

<r²>	135.111
(<r²>)^1/2	11.624

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-638.648167
Energy at 298.15K	-638.653134
HF Energy	-638.648167
Nuclear repulsion energy	160.222538

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3042	8.47
2	A	3109	2985	31.97
3	A	3099	2976	11.42
4	A	3039	2918	33.38
5	A	1533	1473	2.36
6	A	1496	1436	8.81
7	A	1449	1391	18.91
8	A	1356	1302	36.28
9	A	1286	1235	0.38
10	A	1235	1186	2.98
11	A	1120	1075	61.57
12	A	1079	1036	20.53
13	A	977	938	5.16
14	A	867	833	7.75
15	A	672	645	32.42
16	A	466	447	13.11
17	A	285	274	0.93
18	A	132	127	1.88

Unscaled Zero Point Vibrational Energy (zpe) 13183.4 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12660.0 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 B3LYP/6-31G*

A	B	C
0.44855	0.10814	0.09442

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.851	-0.293
C2	1.216	0.412	0.358
Cl3	-1.442	-0.284	0.065
F4	1.664	-0.771	-0.202
H5	-0.372	1.837	0.076
H6	0.031	0.887	-1.378
H7	1.974	1.190	0.187
H8	1.087	0.268	1.436

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5138	1.8095	2.3819	1.0927	1.0917	2.1345	2.1650
C2	1.5138		2.7630	1.3824	2.1522	2.1550	1.0994	1.0957
Cl3	1.8095	2.7630		3.1550	2.3751	2.3708	3.7219	2.9293
F4	2.3819	1.3824	3.1550		3.3197	2.6074	2.0226	2.0235
H5	1.0927	2.1522	2.3751	3.3197		1.7835	2.4357	2.5374
H6	1.0917	2.1550	2.3708	2.6074	1.7835		2.5135	3.0692
H7	2.1345	1.0994	3.7219	2.0226	2.4357	2.5135		1.7878
H8	2.1650	1.0957	2.9293	2.0235	2.5374	3.0692	1.7878

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	110.574	C1	C2	H7	108.494
C1	C2	H8	111.110	C2	C1	Cl3	112.179
C2	C1	H5	110.269	C2	C1	H6	110.560
Cl3	C1	H5	107.250	Cl3	C1	H6	106.995
F4	C2	H7	108.627	F4	C2	H8	108.929
H5	C1	H6	109.465	H7	C2	H8	109.058

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.390
2	C	0.063
3	Cl	-0.075
4	F	-0.300
5	H	0.193
6	H	0.208
7	H	0.144
8	H	0.157

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

	x	y	z	Total
	1.022	2.592	0.232	2.796
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.943	2.116	0.917
y	2.116	-29.170	-0.431
z	0.917	-0.431	-29.241

Traceless
	x	y	z
x	-3.738	2.116	0.917
y	2.116	1.922	-0.431
z	0.917	-0.431	1.816

Polar
3z²-r²	3.632
x²-y²	-3.773
xy	2.116
xz	0.917
yz	-0.431

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

	x	y	z
x	5.586	0.898	-0.112
y	0.898	4.597	-0.142
z	-0.112	-0.142	3.970

<r²> (average value of r²) Å²

<r²>	116.851
(<r²>)^1/2	10.810

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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