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 B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-638.642202
Energy at 298.15K	-638.647068
HF Energy	-638.642202
Nuclear repulsion energy	157.262835

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2977	15.80
2	A'	3056	2939	17.88
3	A'	1511	1453	2.61
4	A'	1487	1430	4.47
5	A'	1409	1355	3.35
6	A'	1272	1224	6.28
7	A'	1081	1039	32.53
8	A'	1065	1024	94.56
9	A'	780	750	41.00
10	A'	384	369	2.44
11	A'	237	228	10.71
12	A"	3160	3039	7.69
13	A"	3108	2989	14.48
14	A"	1297	1247	0.01
15	A"	1213	1167	1.30
16	A"	1055	1015	1.76
17	A"	791	761	1.00
18	A"	125	120	9.14

Unscaled Zero Point Vibrational Energy (zpe) 13063.1 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12561.5 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 B3PW91/cc-pVTZ

A	B	C
1.00861	0.07989	0.07616

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	0.987	-0.528	0.000
Cl3	-1.664	-0.041	0.000
F4	2.267	-0.000	0.000
H5	0.112	1.233	0.889
H6	0.112	1.233	-0.889
H7	0.866	-1.148	0.890
H8	0.866	-1.148	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5111	1.7890	2.3496	1.0876	1.0876	2.1579	2.1579
C2	1.5111		2.6949	1.3846	2.1581	2.1581	1.0918	1.0918
Cl3	1.7890	2.6949		3.9311	2.3594	2.3594	2.9016	2.9016
F4	2.3496	1.3846	3.9311		2.6378	2.6378	2.0179	2.0179
H5	1.0876	2.1581	2.3594	2.6378		1.7776	2.4979	3.0668
H6	1.0876	2.1581	2.3594	2.6378	1.7776		3.0668	2.4979
H7	2.1579	1.0918	2.9016	2.0179	2.4979	3.0668		1.7810
H8	2.1579	1.0918	2.9016	2.0179	3.0668	2.4979	1.7810

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	108.387	C1	C2	H7	110.976
C1	C2	H8	110.976	C2	C1	Cl3	109.205
C2	C1	H5	111.243	C2	C1	H6	111.243
Cl3	C1	H5	107.701	Cl3	C1	H6	107.701
F4	C2	H7	108.567	F4	C2	H8	108.567
H5	C1	H6	109.617	H7	C2	H8	109.298

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.118
2	C	0.133
3	Cl	-0.165
4	F	-0.233
5	H	0.122
6	H	0.122
7	H	0.069
8	H	0.069

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

	x	y	z	Total
	0.117	0.089	0.000	0.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.260	-0.564	0.000
y	-0.564	-28.813	0.000
z	0.000	0.000	-29.389

Traceless
	x	y	z
x	-8.159	-0.564	0.000
y	-0.564	4.511	0.000
z	0.000	0.000	3.648

Polar
3z²-r²	7.296
x²-y²	-8.447
xy	-0.564
xz	0.000
yz	0.000

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

	x	y	z
x	6.846	0.299	0.000
y	0.299	5.003	0.000
z	0.000	0.000	4.503

<r²> (average value of r²) Å²

<r²>	133.386
(<r²>)^1/2	11.549

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-638.641557
Energy at 298.15K	-638.646532
HF Energy	-638.641557
Nuclear repulsion energy	160.971948

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3027	4.97
2	A	3094	2976	26.29
3	A	3083	2965	6.32
4	A	3029	2913	27.82
5	A	1490	1433	4.02
6	A	1457	1401	9.55
7	A	1418	1364	9.89
8	A	1325	1274	24.88
9	A	1272	1223	0.57
10	A	1217	1170	5.47
11	A	1115	1072	68.55
12	A	1059	1018	22.66
13	A	974	936	6.83
14	A	855	822	8.73
15	A	684	658	28.60
16	A	464	446	12.03
17	A	283	272	1.03
18	A	127	123	1.95

Unscaled Zero Point Vibrational Energy (zpe) 13046.2 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12545.2 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 B3PW91/cc-pVTZ

A	B	C
0.46083	0.10789	0.09484

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.833	-0.296
C2	1.197	0.409	0.363
Cl3	-1.439	-0.284	0.064
F4	1.684	-0.750	-0.203
H5	-0.379	1.819	0.064
H6	0.025	0.862	-1.378
H7	1.945	1.197	0.220
H8	1.055	0.238	1.432

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5035	1.7912	2.3765	1.0892	1.0881	2.1270	2.1545
C2	1.5035		2.7422	1.3783	2.1351	2.1468	1.0957	1.0923
Cl3	1.7912	2.7422		3.1689	2.3549	2.3534	3.6974	2.8919
F4	2.3765	1.3783	3.1689		3.3049	2.5946	2.0092	2.0108
H5	1.0892	2.1351	2.3549	3.3049		1.7771	2.4104	2.5345
H6	1.0881	2.1468	2.3534	2.5946	1.7771		2.5200	3.0572
H7	2.1270	1.0957	3.6974	2.0092	2.4104	2.5200		1.7838
H8	2.1545	1.0923	2.8919	2.0108	2.5345	3.0572	1.7838

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	111.034	C1	C2	H7	108.824
C1	C2	H8	111.215	C2	C1	Cl3	112.379
C2	C1	H5	109.844	C2	C1	H6	110.845
Cl3	C1	H5	107.149	Cl3	C1	H6	107.095
F4	C2	H7	108.066	F4	C2	H8	108.405
H5	C1	H6	109.403	H7	C2	H8	109.231

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.110
2	C	0.143
3	Cl	-0.161
4	F	-0.227
5	H	0.111
6	H	0.122
7	H	0.057
8	H	0.066

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

	x	y	z	Total
	0.834	2.559	0.281	2.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.158	2.269	0.983
y	2.269	-29.328	-0.483
z	0.983	-0.483	-29.299

Traceless
	x	y	z
x	-3.844	2.269	0.983
y	2.269	1.901	-0.483
z	0.983	-0.483	1.944

Polar
3z²-r²	3.888
x²-y²	-3.830
xy	2.269
xz	0.983
yz	-0.483

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

	x	y	z
x	6.414	0.803	-0.031
y	0.803	5.329	-0.155
z	-0.031	-0.155	4.704

<r²> (average value of r²) Å²

<r²>	116.421
(<r²>)^1/2	10.790

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

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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