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/CEP-31G

	hartrees
Energy at 0K	-52.767900
Energy at 298.15K	-52.772623
HF Energy	-52.767900
Nuclear repulsion energy	65.913354

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3034	23.39
2	A'	3105	3007	23.47
3	A'	1515	1467	3.07
4	A'	1497	1450	5.87
5	A'	1400	1356	1.31
6	A'	1287	1246	14.31
7	A'	1081	1047	9.02
8	A'	950	920	87.19
9	A'	700	678	53.85
10	A'	351	339	3.33
11	A'	226	219	19.26
12	A"	3226	3124	27.98
13	A"	3183	3082	20.27
14	A"	1278	1237	0.02
15	A"	1176	1139	1.27
16	A"	1038	1005	2.28
17	A"	810	785	4.35
18	A"	115	111	16.40

Unscaled Zero Point Vibrational Energy (zpe) 13035.2 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 12623.2 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 B3LYP/CEP-31G

A	B	C
0.94864	0.07385	0.07041

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.639	0.000
C2	1.035	-0.501	0.000
Cl3	-1.732	-0.137	0.000
F4	2.352	0.137	0.000
H5	0.062	1.256	0.905
H6	0.062	1.256	-0.905
H7	0.975	-1.121	0.907
H8	0.975	-1.121	-0.907

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5399	1.8981	2.4048	1.0967	1.0967	2.2073	2.2073
C2	1.5399		2.7909	1.4637	2.2031	2.2031	1.1000	1.1000
Cl3	1.8981	2.7909		4.0933	2.4447	2.4447	3.0201	3.0201
F4	2.4048	1.4637	4.0933		2.7048	2.7048	2.0740	2.0740
H5	1.0967	2.2031	2.4447	2.7048		1.8093	2.5469	3.1253
H6	1.0967	2.2031	2.4447	2.7048	1.8093		3.1253	2.5469
H7	2.2073	1.1000	3.0201	2.0740	2.5469	3.1253		1.8132
H8	2.2073	1.1000	3.0201	2.0740	3.1253	2.5469	1.8132

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	106.357	C1	C2	H7	112.396
C1	C2	H8	112.396	C2	C1	Cl3	108.090
C2	C1	H5	112.265	C2	C1	H6	112.265
Cl3	C1	H5	106.331	Cl3	C1	H6	106.331
F4	C2	H7	107.143	F4	C2	H8	107.143
H5	C1	H6	111.149	H7	C2	H8	111.009

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.365
2	C	-0.083
3	Cl	-0.099
4	F	-0.263
5	H	0.218
6	H	0.218
7	H	0.187
8	H	0.187

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

	x	y	z	Total
	-0.008	-0.079	0.000	0.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.702	-1.668	0.000
y	-1.668	-27.920	0.000
z	0.000	0.000	-28.630

Traceless
	x	y	z
x	-12.428	-1.668	0.000
y	-1.668	6.746	0.000
z	0.000	0.000	5.681

Polar
3z²-r²	11.363
x²-y²	-12.783
xy	-1.668
xz	0.000
yz	0.000

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

	x	y	z
x	6.595	0.879	0.000
y	0.879	3.780	0.000
z	0.000	0.000	2.951

<r²> (average value of r²) Å²

<r²>	98.017
(<r²>)^1/2	9.900

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-52.765959
Energy at 298.15K	-52.770798
HF Energy	-52.765959
Nuclear repulsion energy	66.928334

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3101	17.60
2	A	3158	3058	28.85
3	A	3115	3016	27.49
4	A	3068	2971	37.89
5	A	1494	1447	4.25
6	A	1466	1420	12.45
7	A	1408	1363	8.39
8	A	1327	1285	32.20
9	A	1235	1196	0.88
10	A	1182	1145	0.99
11	A	1084	1050	15.37
12	A	1014	982	39.31
13	A	966	935	24.05
14	A	833	807	16.45
15	A	616	596	33.39
16	A	437	423	16.68
17	A	276	267	2.06
18	A	116	112	4.06

Unscaled Zero Point Vibrational Energy (zpe) 12997.5 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 12586.8 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/CEP-31G

A	B	C
0.43110	0.09902	0.08763

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.861	-0.327
C2	1.223	0.429	0.404
Cl3	-1.508	-0.287	0.066
F4	1.762	-0.772	-0.215
H5	-0.372	1.862	-0.000
H6	0.075	0.825	-1.417
H7	1.998	1.210	0.299
H8	1.045	0.198	1.465

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5324	1.8949	2.4432	1.1003	1.0976	2.1718	2.2037
C2	1.5324		2.8434	1.4539	2.1823	2.1891	1.1052	1.1004
Cl3	1.8949	2.8434		3.3171	2.4313	2.4371	3.8189	2.9513
F4	2.4432	1.4539	3.3171		3.3962	2.6158	2.0608	2.0675
H5	1.1003	2.1823	2.4313	3.3962		1.8109	2.4760	2.6317
H6	1.0976	2.1891	2.4371	2.6158	1.8109		2.6059	3.1050
H7	2.1718	1.1052	3.8189	2.0608	2.4760	2.6059		1.8144
H8	2.2037	1.1004	2.9513	2.0675	2.6317	3.1050	1.8144

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	109.768	C1	C2	H7	109.790
C1	C2	H8	112.619	C2	C1	Cl3	111.682
C2	C1	H5	110.907	C2	C1	H6	111.613
Cl3	C1	H5	105.441	Cl3	C1	H6	105.962
F4	C2	H7	106.481	F4	C2	H8	107.267
H5	C1	H6	110.968	H7	C2	H8	110.701

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.369
2	C	-0.077
3	Cl	-0.085
4	F	-0.254
5	H	0.194
6	H	0.221
7	H	0.173
8	H	0.198

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

	x	y	z	Total
	0.989	3.562	0.550	3.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.441	3.303	1.524
y	3.303	-28.886	-0.632
z	1.524	-0.632	-28.403

Traceless
	x	y	z
x	-5.797	3.303	1.524
y	3.303	2.536	-0.632
z	1.524	-0.632	3.261

Polar
3z²-r²	6.521
x²-y²	-5.556
xy	3.303
xz	1.524
yz	-0.632

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

	x	y	z
x	5.607	1.183	-0.249
y	1.183	4.333	-0.256
z	-0.249	-0.256	3.243

<r²> (average value of r²) Å²

<r²>	87.735
(<r²>)^1/2	9.367

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

using model chemistry: B3LYP/CEP-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/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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