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 B2PLYP/6-31G

	hartrees
Energy at 0K	-638.175688
Energy at 298.15K	-638.180489
HF Energy	-638.059451
Nuclear repulsion energy	152.850951

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3169	8.92
2	A'	3127	3127	14.83
3	A'	1581	1581	2.04
4	A'	1551	1551	5.34
5	A'	1444	1444	1.53
6	A'	1317	1317	16.85
7	A'	1103	1103	8.40
8	A'	995	995	63.06
9	A'	707	707	50.83
10	A'	359	359	2.52
11	A'	234	234	17.44
12	A"	3249	3249	6.74
13	A"	3193	3193	16.96
14	A"	1335	1335	0.12
15	A"	1213	1213	0.97
16	A"	1073	1073	2.02
17	A"	829	829	1.42
18	A"	123	123	14.27

Unscaled Zero Point Vibrational Energy (zpe) 13300.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13300.0 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 B2PLYP/6-31G

A	B	C
0.97744	0.07505	0.07161

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.624	0.000
C2	1.034	-0.484	0.000
Cl3	-1.719	-0.153	0.000
F4	2.329	0.165	0.000
H5	0.058	1.239	0.895
H6	0.058	1.239	-0.895
H7	0.969	-1.104	0.895
H8	0.969	-1.104	-0.895

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5155	1.8861	2.3737	1.0872	1.0872	2.1740	2.1740
C2	1.5155		2.7726	1.4481	2.1726	2.1726	1.0905	1.0905
Cl3	1.8861	2.7726		4.0600	2.4281	2.4281	2.9883	2.9883
F4	2.3737	1.4481	4.0600		2.6663	2.6663	2.0636	2.0636
H5	1.0872	2.1726	2.4281	2.6663		1.7896	2.5136	3.0855
H6	1.0872	2.1726	2.4281	2.6663	1.7896		3.0855	2.5136
H7	2.1740	1.0905	2.9883	2.0636	2.5136	3.0855		1.7894
H8	2.1740	1.0905	2.9883	2.0636	3.0855	2.5136	1.7894

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	106.417	C1	C2	H7	112.035
C1	C2	H8	112.035	C2	C1	Cl3	108.699
C2	C1	H5	112.129	C2	C1	H6	112.129
Cl3	C1	H5	106.374	Cl3	C1	H6	106.374
F4	C2	H7	107.928	F4	C2	H8	107.928
H5	C1	H6	110.779	H7	C2	H8	110.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.438
2	C	0.084
3	Cl	-0.055
4	F	-0.363
5	H	0.216
6	H	0.216
7	H	0.170
8	H	0.170

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

	x	y	z	Total
	0.201	0.019	0.000	0.202
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.199	-1.689	0.000
y	-1.689	-28.964	0.000
z	0.000	0.000	-29.679

Traceless
	x	y	z
x	-10.877	-1.689	0.000
y	-1.689	5.975	0.000
z	0.000	0.000	4.902

Polar
3z²-r²	9.805
x²-y²	-11.234
xy	-1.689
xz	0.000
yz	0.000

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

	x	y	z
x	6.180	0.788	0.000
y	0.788	3.833	0.000
z	0.000	0.000	3.391

<r²> (average value of r²) Å²

<r²>	140.999
(<r²>)^1/2	11.874

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-638.174441
Energy at 298.15K	-638.179359
HF Energy	-638.058225
Nuclear repulsion energy	156.948570

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3231	3.69
2	A	3171	3171	18.51
3	A	3152	3152	7.47
4	A	3094	3094	20.07
5	A	1560	1560	2.16
6	A	1527	1527	9.78
7	A	1451	1451	10.85
8	A	1368	1368	31.96
9	A	1275	1275	0.82
10	A	1223	1223	0.78
11	A	1113	1113	11.93
12	A	1052	1052	29.89
13	A	988	988	15.48
14	A	859	859	11.71
15	A	621	621	30.82
16	A	452	452	17.57
17	A	283	283	1.52
18	A	123	123	3.13

Unscaled Zero Point Vibrational Energy (zpe) 13271.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13271.3 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 B2PLYP/6-31G

A	B	C
0.42645	0.10393	0.09070

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.041	0.874	-0.313
C2	1.223	0.432	0.381
Cl3	-1.478	-0.284	0.066
F4	1.694	-0.796	-0.205
H5	-0.358	1.858	0.029
H6	0.071	0.860	-1.395
H7	2.004	1.185	0.234
H8	1.069	0.257	1.447

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5082	1.8841	2.4112	1.0893	1.0879	2.1402	2.1699
C2	1.5082		2.8120	1.4403	2.1582	2.1595	1.0949	1.0910
Cl3	1.8841	2.8120		3.2247	2.4178	2.4169	3.7834	2.9468
F4	2.4112	1.4403	3.2247		3.3638	2.6065	2.0528	2.0561
H5	1.0893	2.1582	2.4178	3.3638		1.7919	2.4654	2.5709
H6	1.0879	2.1595	2.4169	2.6065	1.7919		2.5494	3.0713
H7	2.1402	1.0949	3.7834	2.0528	2.4654	2.5494		1.7908
H8	2.1699	1.0910	2.9468	2.0561	2.5709	3.0713	1.7908

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	109.703	C1	C2	H7	109.587
C1	C2	H8	112.205	C2	C1	Cl3	111.499
C2	C1	H5	111.359	C2	C1	H6	111.554
Cl3	C1	H5	105.679	Cl3	C1	H6	105.680
F4	C2	H7	107.353	F4	C2	H8	107.840
H5	C1	H6	110.777	H7	C2	H8	110.019

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.438
2	C	0.083
3	Cl	-0.042
4	F	-0.356
5	H	0.198
6	H	0.220
7	H	0.160
8	H	0.174

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

	x	y	z	Total
	1.124	3.307	0.393	3.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.419	2.785	1.366
y	2.785	-29.811	-0.518
z	1.366	-0.518	-29.447

Traceless
	x	y	z
x	-4.790	2.785	1.366
y	2.785	2.122	-0.518
z	1.366	-0.518	2.667

Polar
3z²-r²	5.335
x²-y²	-4.608
xy	2.785
xz	1.366
yz	-0.518

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

	x	y	z
x	5.463	1.096	-0.245
y	1.096	4.427	-0.139
z	-0.245	-0.139	3.526

<r²> (average value of r²) Å²

<r²>	121.202
(<r²>)^1/2	11.009

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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