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/cc-pVTZ

	hartrees
Energy at 0K	-638.763876
Energy at 298.15K	-638.768730
HF Energy	-638.763876
Nuclear repulsion energy	156.515838

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2989	15.99
2	A'	3054	2952	17.84
3	A'	1519	1468	2.17
4	A'	1495	1446	3.85
5	A'	1414	1367	3.08
6	A'	1277	1234	8.74
7	A'	1069	1033	13.12
8	A'	1041	1006	112.25
9	A'	756	731	44.26
10	A'	379	366	2.43
11	A'	240	232	11.08
12	A"	3154	3049	8.77
13	A"	3103	2999	14.93
14	A"	1300	1256	0.01
15	A"	1214	1174	1.37
16	A"	1056	1020	1.79
17	A"	797	771	0.79
18	A"	124	120	9.49

Unscaled Zero Point Vibrational Energy (zpe) 13042.0 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 12606.4 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/cc-pVTZ

A	B	C
1.00498	0.07899	0.07532

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

Geometric Data calculated at B3LYP/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	0.889
H6	0.104	1.233	-0.889
H7	0.887	-1.141	0.890
H8	0.887	-1.141	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5138	1.8050	2.3540	1.0859	1.0859	2.1614	2.1614
C2	1.5138		2.7115	1.3928	2.1601	2.1601	1.0901	1.0901
Cl3	1.8050	2.7115		3.9534	2.3696	2.3696	2.9206	2.9206
F4	2.3540	1.3928	3.9534		2.6415	2.6415	2.0214	2.0214
H5	1.0859	2.1601	2.3696	2.6415		1.7770	2.4999	3.0682
H6	1.0859	2.1601	2.3696	2.6415	1.7770		3.0682	2.4999
H7	2.1614	1.0901	2.9206	2.0214	2.4999	3.0682		1.7807
H8	2.1614	1.0901	2.9206	2.0214	3.0682	2.4999	1.7807

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	108.099	C1	C2	H7	111.169
C1	C2	H8	111.169	C2	C1	Cl3	109.262
C2	C1	H5	111.324	C2	C1	H6	111.324
Cl3	C1	H5	107.482	Cl3	C1	H6	107.482
F4	C2	H7	108.392	F4	C2	H8	108.392
H5	C1	H6	109.813	H7	C2	H8	109.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	0.075	0.000	0.126
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.705	-0.680	0.000
y	-0.680	-29.088	0.000
z	0.000	0.000	-29.658

Traceless
	x	y	z
x	-8.331	-0.680	0.000
y	-0.680	4.593	0.000
z	0.000	0.000	3.738

Polar
3z²-r²	7.477
x²-y²	-8.616
xy	-0.680
xz	0.000
yz	0.000

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

	x	y	z
x	6.931	0.326	0.000
y	0.326	5.030	0.000
z	0.000	0.000	4.524

<r²> (average value of r²) Å²

<r²>	134.799
(<r²>)^1/2	11.610

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-638.763116
Energy at 298.15K	-638.768079
HF Energy	-638.763116
Nuclear repulsion energy	160.260065

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3035	5.87
2	A	3088	2985	27.00
3	A	3078	2975	6.80
4	A	3023	2922	28.25
5	A	1498	1448	3.50
6	A	1467	1418	8.39
7	A	1423	1376	10.23
8	A	1329	1285	27.10
9	A	1272	1229	0.49
10	A	1215	1175	4.13
11	A	1099	1062	56.47
12	A	1054	1019	33.66
13	A	970	937	6.21
14	A	853	825	10.79
15	A	663	641	30.30
16	A	464	448	12.96
17	A	284	274	1.05
18	A	127	123	2.04

Unscaled Zero Point Vibrational Energy (zpe) 13022.1 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 12587.1 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/cc-pVTZ

A	B	C
0.45705	0.10681	0.09390

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

Geometric Data calculated at B3LYP/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	-0.754	-0.203
H5	-0.374	1.822	0.060
H6	0.032	0.862	-1.379
H7	1.953	1.194	0.224
H8	1.059	0.236	1.433

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5062	1.8064	2.3830	1.0878	1.0866	2.1292	2.1577
C2	1.5062		2.7571	1.3856	2.1381	2.1491	1.0943	1.0907
Cl3	1.8064	2.7571		3.1851	2.3643	2.3632	3.7124	2.9032
F4	2.3830	1.3856	3.1851		3.3121	2.5969	2.0123	2.0143
H5	1.0878	2.1381	2.3643	3.3121		1.7769	2.4160	2.5404
H6	1.0866	2.1491	2.3632	2.5969	1.7769		2.5245	3.0580
H7	2.1292	1.0943	3.7124	2.0123	2.4160	2.5245		1.7833
H8	2.1577	1.0907	2.9032	2.0143	2.5404	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	108.894
C1	C2	H8	111.371	C2	C1	Cl3	112.360
C2	C1	H5	109.975	C2	C1	H6	110.934
Cl3	C1	H5	106.920	Cl3	C1	H6	106.903
F4	C2	H7	107.902	F4	C2	H8	108.282
H5	C1	H6	109.612	H7	C2	H8	109.400

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	-33.500	2.334	1.011
y	2.334	-29.616	-0.485
z	1.011	-0.485	-29.569

Traceless
	x	y	z
x	-3.907	2.334	1.011
y	2.334	1.919	-0.485
z	1.011	-0.485	1.989

Polar
3z²-r²	3.977
x²-y²	-3.884
xy	2.334
xz	1.011
yz	-0.485

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

	x	y	z
x	6.484	0.826	-0.036
y	0.826	5.365	-0.158
z	-0.036	-0.158	4.729

<r²> (average value of r²) Å²

<r²>	117.522
(<r²>)^1/2	10.841

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

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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