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 B3PW91/6-31+G**

	hartrees
Energy at 0K	-638.550434
Energy at 298.15K	-638.555293
HF Energy	-638.550434
Nuclear repulsion energy	156.628134

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	2990	15.42
2	A'	3084	2961	17.78
3	A'	1514	1453	2.00
4	A'	1494	1434	5.85
5	A'	1413	1357	3.40
6	A'	1290	1239	11.08
7	A'	1084	1040	19.02
8	A'	1054	1012	119.12
9	A'	780	749	46.66
10	A'	383	367	2.59
11	A'	240	230	13.24
12	A"	3187	3060	6.68
13	A"	3144	3019	12.74
14	A"	1297	1245	0.05
15	A"	1214	1166	0.91
16	A"	1067	1025	2.17
17	A"	794	763	1.02
18	A"	126	121	10.76

Unscaled Zero Point Vibrational Energy (zpe) 13139.5 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 12615.2 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 B3PW91/6-31+G**

A	B	C
1.00182	0.07925	0.07556

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.615	0.000
C2	0.988	-0.534	0.000
Cl3	-1.671	-0.039	0.000
F4	2.276	0.003	0.000
H5	0.117	1.234	0.891
H6	0.117	1.234	-0.891
H7	0.878	-1.154	0.895
H8	0.878	-1.154	-0.895

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5160	1.7946	2.3572	1.0911	1.0911	2.1686	2.1686
C2	1.5160		2.7048	1.3951	2.1633	2.1633	1.0941	1.0941
Cl3	1.7946	2.7048		3.9472	2.3689	2.3689	2.9223	2.9223
F4	2.3572	1.3951	3.9472		2.6407	2.6407	2.0232	2.0232
H5	1.0911	2.1633	2.3689	2.6407		1.7827	2.5065	3.0777
H6	1.0911	2.1633	2.3689	2.6407	1.7827		3.0777	2.5065
H7	2.1686	1.0941	2.9223	2.0232	2.5065	3.0777		1.7891
H8	2.1686	1.0941	2.9223	2.0232	3.0777	2.5065	1.7891

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	108.063	C1	C2	H7	111.348
C1	C2	H8	111.348	C2	C1	Cl3	109.285
C2	C1	H5	111.098	C2	C1	H6	111.098
Cl3	C1	H5	107.848	Cl3	C1	H6	107.848
F4	C2	H7	108.131	F4	C2	H8	108.131
H5	C1	H6	109.550	H7	C2	H8	109.697

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.453
2	C	-0.035
3	Cl	-0.005
4	F	-0.301
5	H	0.224
6	H	0.224
7	H	0.173
8	H	0.173

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

	x	y	z	Total
	-0.005	0.043	0.000	0.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.563	-0.766	0.000
y	-0.766	-28.958	0.000
z	0.000	0.000	-29.636

Traceless
	x	y	z
x	-9.266	-0.766	0.000
y	-0.766	5.141	0.000
z	0.000	0.000	4.125

Polar
3z²-r²	8.250
x²-y²	-9.605
xy	-0.766
xz	0.000
yz	0.000

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

	x	y	z
x	6.703	0.333	0.000
y	0.333	4.899	0.000
z	0.000	0.000	4.486

<r²> (average value of r²) Å²

<r²>	134.654
(<r²>)^1/2	11.604

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-638.549563
Energy at 298.15K	-638.554532
HF Energy	-638.549563
Nuclear repulsion energy	160.214051

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3044	4.11
2	A	3126	3002	18.15
3	A	3101	2977	12.56
4	A	3057	2935	26.20
5	A	1494	1435	3.72
6	A	1464	1405	12.19
7	A	1418	1362	13.01
8	A	1338	1284	33.61
9	A	1277	1226	0.24
10	A	1221	1172	3.10
11	A	1110	1066	64.22
12	A	1063	1021	36.48
13	A	978	939	8.95
14	A	854	820	10.88
15	A	686	658	31.75
16	A	463	444	13.38
17	A	285	274	1.06
18	A	129	124	2.39

Unscaled Zero Point Vibrational Energy (zpe) 13117.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 12593.7 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 B3PW91/6-31+G**

A	B	C
0.46000	0.10635	0.09370

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.829	-0.299
C2	1.199	0.414	0.367
Cl3	-1.449	-0.284	0.064
F4	1.701	-0.749	-0.203
H5	-0.379	1.822	0.056
H6	0.029	0.855	-1.384
H7	1.947	1.205	0.220
H8	1.061	0.234	1.437

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5084	1.7952	2.3884	1.0931	1.0917	2.1339	2.1660
C2	1.5084		2.7555	1.3887	2.1378	2.1517	1.0977	1.0946
Cl3	1.7952	2.7555		3.1953	2.3621	2.3624	3.7110	2.9075
F4	2.3884	1.3887	3.1953		3.3171	2.6009	2.0141	2.0167
H5	1.0931	2.1378	2.3621	3.3171		1.7819	2.4119	2.5498
H6	1.0917	2.1517	2.3624	2.6009	1.7819		2.5246	3.0678
H7	2.1339	1.0977	3.7110	2.0141	2.4119	2.5246		1.7910
H8	2.1660	1.0946	2.9075	2.0167	2.5498	3.0678	1.7910

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	110.992	C1	C2	H7	108.910
C1	C2	H8	111.647	C2	C1	Cl3	112.755
C2	C1	H5	109.483	C2	C1	H6	110.671
Cl3	C1	H5	107.216	Cl3	C1	H6	107.312
F4	C2	H7	107.621	F4	C2	H8	108.022
H5	C1	H6	109.287	H7	C2	H8	109.557

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.447
2	C	-0.025
3	Cl	-0.009
4	F	-0.288
5	H	0.211
6	H	0.227
7	H	0.160
8	H	0.172

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

	x	y	z	Total
	0.820	2.846	0.345	2.982
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.878	2.592	1.190
y	2.592	-29.670	-0.556
z	1.190	-0.556	-29.531

Traceless
	x	y	z
x	-4.278	2.592	1.190
y	2.592	2.035	-0.556
z	1.190	-0.556	2.243

Polar
3z²-r²	4.485
x²-y²	-4.209
xy	2.592
xz	1.190
yz	-0.556

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

	x	y	z
x	6.265	0.722	-0.078
y	0.722	5.261	-0.104
z	-0.078	-0.104	4.703

<r²> (average value of r²) Å²

<r²>	117.805
(<r²>)^1/2	10.854

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

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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