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 PBE1PBE/6-31G**

	hartrees
Energy at 0K	-638.291868
Energy at 298.15K	-638.296776
HF Energy	-638.291868
Nuclear repulsion energy	157.313825

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	2988	15.61
2	A'	3091	2946	21.95
3	A'	1550	1477	1.08
4	A'	1520	1448	6.04
5	A'	1448	1380	5.61
6	A'	1307	1245	12.97
7	A'	1117	1065	107.85
8	A'	1097	1046	3.20
9	A'	801	763	45.83
10	A'	388	370	2.02
11	A'	242	230	11.62
12	A"	3204	3054	8.76
13	A"	3146	2999	22.76
14	A"	1317	1256	0.01
15	A"	1236	1178	0.97
16	A"	1087	1036	3.07
17	A"	804	766	1.03
18	A"	135	128	9.09

Unscaled Zero Point Vibrational Energy (zpe) 13312.0 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 12687.6 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 PBE1PBE/6-31G**

A	B	C
1.00962	0.07995	0.07623

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	0.000
C2	0.995	-0.535	0.000
Cl3	-1.665	-0.038	0.000
F4	2.261	0.009	0.000
H5	0.122	1.227	0.890
H6	0.122	1.227	-0.890
H7	0.870	-1.158	0.892
H8	0.870	-1.158	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5144	1.7857	2.3391	1.0916	1.0916	2.1612	2.1612
C2	1.5144		2.7054	1.3786	2.1584	2.1584	1.0955	1.0955
Cl3	1.7857	2.7054		3.9265	2.3641	2.3641	2.9118	2.9118
F4	2.3391	1.3786	3.9265		2.6175	2.6175	2.0231	2.0231
H5	1.0916	2.1584	2.3641	2.6175		1.7797	2.5003	3.0704
H6	1.0916	2.1584	2.3641	2.6175	1.7797		3.0704	2.5003
H7	2.1612	1.0955	2.9118	2.0231	2.5003	3.0704		1.7844
H8	2.1612	1.0955	2.9118	2.0231	3.0704	2.5003	1.7844

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	107.811	C1	C2	H7	110.779
C1	C2	H8	110.779	C2	C1	Cl3	109.855
C2	C1	H5	110.787	C2	C1	H6	110.787
Cl3	C1	H5	108.058	Cl3	C1	H6	108.058
F4	C2	H7	109.184	F4	C2	H8	109.184
H5	C1	H6	109.212	H7	C2	H8	109.068

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.477
2	C	0.015
3	Cl	-0.060
4	F	-0.308
5	H	0.236
6	H	0.236
7	H	0.180
8	H	0.180

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

	x	y	z	Total
	0.360	0.104	0.000	0.375
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.844	-0.509	0.000
y	-0.509	-28.652	0.000
z	0.000	0.000	-29.301

Traceless
	x	y	z
x	-7.868	-0.509	0.000
y	-0.509	4.421	0.000
z	0.000	0.000	3.447

Polar
3z²-r²	6.894
x²-y²	-8.192
xy	-0.509
xz	0.000
yz	0.000

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

	x	y	z
x	5.884	0.345	0.000
y	0.345	4.172	0.000
z	0.000	0.000	3.862

<r²> (average value of r²) Å²

<r²>	133.189
(<r²>)^1/2	11.541

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-638.291341
Energy at 298.15K	-638.296357
HF Energy	-638.291341
Nuclear repulsion energy	161.438535

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3043	5.96
2	A	3134	2987	33.44
3	A	3124	2977	6.14
4	A	3066	2923	30.83
5	A	1533	1461	2.73
6	A	1492	1422	11.36
7	A	1452	1384	17.82
8	A	1360	1296	30.78
9	A	1294	1234	0.39
10	A	1245	1187	4.26
11	A	1151	1097	68.73
12	A	1091	1039	13.82
13	A	993	946	5.97
14	A	876	835	6.04
15	A	704	671	30.18
16	A	471	449	12.32
17	A	288	275	0.90
18	A	134	128	1.87

Unscaled Zero Point Vibrational Energy (zpe) 13299.9 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 12676.1 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 PBE1PBE/6-31G**

A	B	C
0.45352	0.11022	0.09614

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.845	-0.290
C2	1.206	0.410	0.354
Cl3	-1.426	-0.283	0.065
F4	1.649	-0.765	-0.200
H5	-0.378	1.831	0.079
H6	0.025	0.885	-1.375
H7	1.962	1.189	0.181
H8	1.079	0.270	1.433

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5077	1.7873	2.3683	1.0929	1.0921	2.1295	2.1577
C2	1.5077		2.7377	1.3727	2.1458	2.1472	1.0990	1.0958
Cl3	1.7873	2.7377		3.1237	2.3601	2.3549	3.6963	2.9076
F4	2.3683	1.3727	3.1237		3.3054	2.5959	2.0156	2.0159
H5	1.0929	2.1458	2.3601	3.3054		1.7816	2.4286	2.5284
H6	1.0921	2.1472	2.3549	2.5959	1.7816		2.5032	3.0620
H7	2.1295	1.0990	3.6963	2.0156	2.4286	2.5032		1.7869
H8	2.1577	1.0958	2.9076	2.0159	2.5284	3.0620	1.7869

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	110.524	C1	C2	H7	108.547
C1	C2	H8	110.956	C2	C1	Cl3	112.101
C2	C1	H5	110.175	C2	C1	H6	110.341
Cl3	C1	H5	107.602	Cl3	C1	H6	107.267
F4	C2	H7	108.768	F4	C2	H8	108.994
H5	C1	H6	109.250	H7	C2	H8	109.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.472
2	C	0.014
3	Cl	-0.054
4	F	-0.298
5	H	0.222
6	H	0.237
7	H	0.170
8	H	0.182

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

	x	y	z	Total
	1.009	2.585	0.231	2.784
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.815	2.093	0.895
y	2.093	-29.075	-0.418
z	0.895	-0.418	-29.170

Traceless
	x	y	z
x	-3.692	2.093	0.895
y	2.093	1.918	-0.418
z	0.895	-0.418	1.775

Polar
3z²-r²	3.550
x²-y²	-3.740
xy	2.093
xz	0.895
yz	-0.418

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

	x	y	z
x	5.496	0.871	-0.103
y	0.871	4.559	-0.147
z	-0.103	-0.147	3.962

<r²> (average value of r²) Å²

<r²>	115.156
(<r²>)^1/2	10.731

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

using model chemistry: PBE1PBE/6-31G**

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: PBE1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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