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 B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-638.763888
Energy at 298.15K	-638.768744
HF Energy	-638.763888
Nuclear repulsion energy	156.518588

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	2989	15.99
2	A'	3053	2952	17.83
3	A'	1520	1469	2.14
4	A'	1497	1447	3.88
5	A'	1416	1369	3.05
6	A'	1279	1237	8.88
7	A'	1069	1033	12.78
8	A'	1041	1007	112.39
9	A'	756	730	44.35
10	A'	379	366	2.42
11	A'	240	232	11.08
12	A"	3153	3048	8.75
13	A"	3103	2999	14.95
14	A"	1303	1259	0.01
15	A"	1216	1175	1.35
16	A"	1057	1022	1.80
17	A"	800	773	0.79
18	A"	125	121	9.50

Unscaled Zero Point Vibrational Energy (zpe) 13048.5 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 12614.0 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 B3LYPultrafine/cc-pVTZ

A	B	C
1.00511	0.07899	0.07532

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	0.997	-0.522	0.000
Cl3	-1.674	-0.057	0.000
F4	2.278	0.024	0.000
H5	0.104	1.233	0.888
H6	0.104	1.233	-0.888
H7	0.887	-1.142	0.890
H8	0.887	-1.142	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5137	1.8049	2.3540	1.0859	1.0859	2.1614	2.1614
C2	1.5137		2.7116	1.3927	2.1601	2.1601	1.0901	1.0901
Cl3	1.8049	2.7116		3.9533	2.3695	2.3695	2.9207	2.9207
F4	2.3540	1.3927	3.9533		2.6414	2.6414	2.0214	2.0214
H5	1.0859	2.1601	2.3695	2.6414		1.7770	2.4999	3.0682
H6	1.0859	2.1601	2.3695	2.6414	1.7770		3.0682	2.4999
H7	2.1614	1.0901	2.9207	2.0214	2.4999	3.0682		1.7806
H8	2.1614	1.0901	2.9207	2.0214	3.0682	2.4999	1.7806

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	108.101	C1	C2	H7	111.173
C1	C2	H8	111.173	C2	C1	Cl3	109.273
C2	C1	H5	111.320	C2	C1	H6	111.320
Cl3	C1	H5	107.484	Cl3	C1	H6	107.484
F4	C2	H7	108.392	F4	C2	H8	108.392
H5	C1	H6	109.807	H7	C2	H8	109.518

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.128
2	C	0.133
3	Cl	-0.168
4	F	-0.246
5	H	0.130
6	H	0.130
7	H	0.074
8	H	0.074

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

	x	y	z	Total
	0.101	0.074	0.000	0.126
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.703	-0.679	0.000
y	-0.679	-29.088	0.000
z	0.000	0.000	-29.659

Traceless
	x	y	z
x	-8.330	-0.679	0.000
y	-0.679	4.593	0.000
z	0.000	0.000	3.737

Polar
3z²-r²	7.475
x²-y²	-8.615
xy	-0.679
xz	0.000
yz	0.000

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

	x	y	z
x	6.930	0.326	0.000
y	0.326	5.030	0.000
z	0.000	0.000	4.523

<r²> (average value of r²) Å²

<r²>	134.797
(<r²>)^1/2	11.610

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-638.763114
Energy at 298.15K	-638.768078
HF Energy	-638.763114
Nuclear repulsion energy	160.268649

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3034	5.89
2	A	3087	2984	26.89
3	A	3077	2975	6.91
4	A	3022	2921	28.26
5	A	1498	1448	3.47
6	A	1467	1418	8.43
7	A	1423	1376	10.20
8	A	1329	1285	27.07
9	A	1272	1230	0.47
10	A	1216	1175	4.08
11	A	1098	1062	56.67
12	A	1055	1019	33.59
13	A	969	937	6.13
14	A	853	825	10.77
15	A	662	640	30.29
16	A	464	449	13.02
17	A	284	275	1.06
18	A	128	124	2.03

Unscaled Zero Point Vibrational Energy (zpe) 13021.2 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 12587.6 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.45693	0.10685	0.09392

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	0.838	-0.298
C2	1.203	0.411	0.366
Cl3	-1.448	-0.284	0.064
F4	1.690	-0.755	-0.203
H5	-0.374	1.823	0.060
H6	0.032	0.862	-1.379
H7	1.954	1.194	0.223
H8	1.059	0.237	1.433

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5062	1.8062	2.3830	1.0878	1.0865	2.1294	2.1576
C2	1.5062		2.7569	1.3856	2.1380	2.1492	1.0943	1.0907
Cl3	1.8062	2.7569		3.1844	2.3643	2.3631	3.7124	2.9031
F4	2.3830	1.3856	3.1844		3.3120	2.5973	2.0124	2.0142
H5	1.0878	2.1380	2.3643	3.3120		1.7770	2.4163	2.5399
H6	1.0865	2.1492	2.3631	2.5973	1.7770		2.5244	3.0580
H7	2.1294	1.0943	3.7124	2.0124	2.4163	2.5244		1.7833
H8	2.1576	1.0907	2.9031	2.0142	2.5399	3.0580	1.7833

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	110.919	C1	C2	H7	108.901
C1	C2	H8	111.361	C2	C1	Cl3	112.354
C2	C1	H5	109.963	C2	C1	H6	110.936
Cl3	C1	H5	106.928	Cl3	C1	H6	106.903
F4	C2	H7	107.903	F4	C2	H8	108.276
H5	C1	H6	109.620	H7	C2	H8	109.407

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.118
2	C	0.141
3	Cl	-0.164
4	F	-0.240
5	H	0.117
6	H	0.128
7	H	0.065
8	H	0.070

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

	x	y	z	Total
	0.839	2.596	0.293	2.744
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.497	2.335	1.010
y	2.335	-29.616	-0.485
z	1.010	-0.485	-29.569

Traceless
	x	y	z
x	-3.904	2.335	1.010
y	2.335	1.917	-0.485
z	1.010	-0.485	1.987

Polar
3z²-r²	3.974
x²-y²	-3.881
xy	2.335
xz	1.010
yz	-0.485

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

	x	y	z
x	6.483	0.826	-0.035
y	0.826	5.365	-0.158
z	-0.035	-0.158	4.729

<r²> (average value of r²) Å²

<r²>	117.501
(<r²>)^1/2	10.840

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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