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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-638.632351
Energy at 298.15K	-638.637231
HF Energy	-638.632351
Nuclear repulsion energy	157.024072

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	2982	15.04
2	A'	3103	2953	17.09
3	A'	1522	1449	2.11
4	A'	1501	1429	6.28
5	A'	1423	1355	3.44
6	A'	1299	1236	10.49
7	A'	1094	1042	25.50
8	A'	1069	1017	113.63
9	A'	792	754	46.54
10	A'	387	368	2.65
11	A'	242	230	13.31
12	A"	3206	3051	6.15
13	A"	3164	3012	12.20
14	A"	1306	1243	0.06
15	A"	1223	1164	0.96
16	A"	1075	1023	2.21
17	A"	798	759	1.00
18	A"	127	121	10.88

Unscaled Zero Point Vibrational Energy (zpe) 13230.7 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 12593.0 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 mPW1PW91/6-31+G**

A	B	C
1.00517	0.07969	0.07597

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	0.985	-0.534	0.000
Cl3	-1.666	-0.037	0.000
F4	2.270	-0.000	0.000
H5	0.119	1.232	0.890
H6	0.119	1.232	-0.890
H7	0.874	-1.153	0.893
H8	0.874	-1.153	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5136	1.7891	2.3515	1.0896	1.0896	2.1649	2.1649
C2	1.5136		2.6978	1.3909	2.1594	2.1594	1.0925	1.0925
Cl3	1.7891	2.6978		3.9361	2.3638	2.3638	2.9146	2.9146
F4	2.3515	1.3909	3.9361		2.6340	2.6340	2.0189	2.0189
H5	1.0896	2.1594	2.3638	2.6340		1.7800	2.5019	3.0723
H6	1.0896	2.1594	2.3638	2.6340	1.7800		3.0723	2.5019
H7	2.1649	1.0925	2.9146	2.0189	2.5019	3.0723		1.7864
H8	2.1649	1.0925	2.9146	2.0189	3.0723	2.5019	1.7864

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	108.042	C1	C2	H7	111.318
C1	C2	H8	111.318	C2	C1	Cl3	109.260
C2	C1	H5	111.051	C2	C1	H6	111.051
Cl3	C1	H5	107.922	Cl3	C1	H6	107.922
F4	C2	H7	108.175	F4	C2	H8	108.175
H5	C1	H6	109.530	H7	C2	H8	109.695

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.467
2	C	-0.046
3	Cl	0.001
4	F	-0.301
5	H	0.229
6	H	0.229
7	H	0.178
8	H	0.178

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

	x	y	z	Total
	-0.005	0.042	0.000	0.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.568	-0.756	0.000
y	-0.756	-28.955	0.000
z	0.000	0.000	-29.632

Traceless
	x	y	z
x	-9.274	-0.756	0.000
y	-0.756	5.145	0.000
z	0.000	0.000	4.129

Polar
3z²-r²	8.259
x²-y²	-9.613
xy	-0.756
xz	0.000
yz	0.000

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

	x	y	z
x	6.631	0.331	0.000
y	0.331	4.869	0.000
z	0.000	0.000	4.457

<r²> (average value of r²) Å²

<r²>	134.045
(<r²>)^1/2	11.578

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-638.631491
Energy at 298.15K	-638.636480
HF Energy	-638.631491
Nuclear repulsion energy	160.675305

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3036	3.70
2	A	3147	2995	17.41
3	A	3119	2969	12.44
4	A	3078	2929	25.39
5	A	1504	1431	3.84
6	A	1472	1401	12.83
7	A	1429	1360	12.82
8	A	1347	1282	33.12
9	A	1286	1224	0.22
10	A	1230	1170	3.44
11	A	1123	1069	68.11
12	A	1072	1020	32.97
13	A	987	939	8.77
14	A	861	820	10.36
15	A	696	663	31.64
16	A	466	444	13.44
17	A	287	273	1.04
18	A	130	124	2.42

Unscaled Zero Point Vibrational Energy (zpe) 13211.2 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 12574.5 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 mPW1PW91/6-31+G**

A	B	C
0.46093	0.10724	0.09440

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.829	-0.298
C2	1.197	0.413	0.366
Cl3	-1.443	-0.284	0.064
F4	1.692	-0.749	-0.203
H5	-0.379	1.820	0.058
H6	0.029	0.856	-1.382
H7	1.945	1.200	0.218
H8	1.059	0.234	1.435

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5061	1.7897	2.3816	1.0915	1.0902	2.1314	2.1623
C2	1.5061		2.7470	1.3849	2.1350	2.1478	1.0959	1.0930
Cl3	1.7897	2.7470		3.1803	2.3573	2.3573	3.7020	2.8993
F4	2.3816	1.3849	3.1803		3.3097	2.5943	2.0100	2.0125
H5	1.0915	2.1350	2.3573	3.3097		1.7793	2.4108	2.5452
H6	1.0902	2.1478	2.3573	2.5943	1.7793		2.5197	3.0626
H7	2.1314	1.0959	3.7020	2.0100	2.4108	2.5197		1.7886
H8	2.1623	1.0930	2.8993	2.0125	2.5452	3.0626	1.7886

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	110.865	C1	C2	H7	108.976
C1	C2	H8	111.610	C2	C1	Cl3	112.631
C2	C1	H5	109.517	C2	C1	H6	110.615
Cl3	C1	H5	107.305	Cl3	C1	H6	107.375
F4	C2	H7	107.667	F4	C2	H8	108.043
H5	C1	H6	109.286	H7	C2	H8	109.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.462
2	C	-0.038
3	Cl	-0.002
4	F	-0.288
5	H	0.216
6	H	0.232
7	H	0.165
8	H	0.177

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

	x	y	z	Total
	0.824	2.857	0.347	2.993
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.847	2.591	1.190
y	2.591	-29.670	-0.557
z	1.190	-0.557	-29.533

Traceless
	x	y	z
x	-4.246	2.591	1.190
y	2.591	2.020	-0.557
z	1.190	-0.557	2.226

Polar
3z²-r²	4.452
x²-y²	-4.177
xy	2.591
xz	1.190
yz	-0.557

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

	x	y	z
x	6.204	0.717	-0.077
y	0.717	5.225	-0.107
z	-0.077	-0.107	4.674

<r²> (average value of r²) Å²

<r²>	117.123
(<r²>)^1/2	10.822

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

using model chemistry: mPW1PW91/6-31+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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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