CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-638.253361
Energy at 298.15K	-638.258137
HF Energy	-638.253361
Nuclear repulsion energy	156.366325

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3024	2992	14.21
2	A'	2964	2934	22.59
3	A'	1466	1451	1.17
4	A'	1436	1422	3.52
5	A'	1369	1355	4.95
6	A'	1223	1210	9.65
7	A'	1058	1047	100.06
8	A'	1043	1032	4.55
9	A'	760	752	39.15
10	A'	372	368	1.67
11	A'	227	225	9.18
12	A"	3091	3059	7.22
13	A"	3016	2985	21.77
14	A"	1251	1238	0.00
15	A"	1177	1165	0.87
16	A"	1020	1010	1.84
17	A"	765	758	0.91
18	A"	121	120	7.26

Unscaled Zero Point Vibrational Energy (zpe) 12690.7 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 12560.0 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 PBEPBE/6-31G(2df,p)

A	B	C
0.99376	0.07906	0.07536

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	1.001	-0.534	0.000
Cl3	-1.674	-0.041	0.000
F4	2.275	0.007	0.000
H5	0.115	1.240	0.898
H6	0.115	1.240	-0.898
H7	0.869	-1.164	0.898
H8	0.869	-1.164	-0.898

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5250	1.7979	2.3550	1.0991	1.0991	2.1747	2.1747
C2	1.5250		2.7199	1.3839	2.1770	2.1770	1.1049	1.1049
Cl3	1.7979	2.7199		3.9488	2.3757	2.3757	2.9210	2.9210
F4	2.3550	1.3839	3.9488		2.6443	2.6443	2.0382	2.0382
H5	1.0991	2.1770	2.3757	2.6443		1.7951	2.5191	3.0938
H6	1.0991	2.1770	2.3757	2.6443	1.7951		3.0938	2.5191
H7	2.1747	1.1049	2.9210	2.0382	2.5191	3.0938		1.7969
H8	2.1747	1.1049	2.9210	2.0382	3.0938	2.5191	1.7969

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	108.013	C1	C2	H7	110.549
C1	C2	H8	110.549	C2	C1	Cl3	109.608
C2	C1	H5	111.081	C2	C1	H6	111.081
Cl3	C1	H5	107.727	Cl3	C1	H6	107.727
F4	C2	H7	109.451	F4	C2	H8	109.451
H5	C1	H6	109.499	H7	C2	H8	108.810

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	C	-0.089
3	Cl	-0.154
4	F	-0.120
5	H	0.169
6	H	0.169
7	H	0.131
8	H	0.131

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

	x	y	z	Total
	0.421	0.152	0.000	0.448
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.121	-0.450	0.000
y	-0.450	-28.732	0.000
z	0.000	0.000	-29.288

Traceless
	x	y	z
x	-7.110	-0.450	0.000
y	-0.450	3.973	0.000
z	0.000	0.000	3.138

Polar
3z²-r²	6.276
x²-y²	-7.389
xy	-0.450
xz	0.000
yz	0.000

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

	x	y	z
x	6.663	0.239	0.000
y	0.239	4.842	0.000
z	0.000	0.000	4.507

<r²> (average value of r²) Å²

<r²>	134.369
(<r²>)^1/2	11.592

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-638.253365
Energy at 298.15K	-638.258251
HF Energy	-638.253365
Nuclear repulsion energy	160.514524

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3052	5.02
2	A	3019	2988	19.34
3	A	2997	2966	16.82
4	A	2935	2905	32.93
5	A	1447	1432	3.68
6	A	1407	1393	7.81
7	A	1376	1362	12.23
8	A	1277	1264	27.05
9	A	1227	1214	1.83
10	A	1180	1167	5.43
11	A	1092	1081	61.16
12	A	1029	1018	11.35
13	A	938	929	6.38
14	A	832	823	5.15
15	A	668	661	27.14
16	A	450	445	10.12
17	A	273	270	0.86
18	A	123	122	1.35

Unscaled Zero Point Vibrational Energy (zpe) 12676.5 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 12545.9 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 PBEPBE/6-31G(2df,p)

A	B	C
0.44565	0.10941	0.09521

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.856	-0.289
C2	1.215	0.411	0.352
Cl3	-1.432	-0.286	0.065
F4	1.652	-0.773	-0.201
H5	-0.380	1.844	0.093
H6	0.016	0.901	-1.383
H7	1.978	1.196	0.176
H8	1.086	0.277	1.442

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5162	1.8016	2.3827	1.1002	1.0995	2.1418	2.1689
C2	1.5162		2.7520	1.3778	2.1602	2.1658	1.1092	1.1054
Cl3	1.8016	2.7520		3.1333	2.3761	2.3672	3.7199	2.9249
F4	2.3827	1.3778	3.1333		3.3267	2.6226	2.0314	2.0303
H5	1.1002	2.1602	2.3761	3.3267		1.7965	2.4471	2.5348
H6	1.0995	2.1658	2.3672	2.6226	1.7965		2.5239	3.0851
H7	2.1418	1.1092	3.7199	2.0314	2.4471	2.5239		1.8004
H8	2.1689	1.1054	2.9249	2.0303	2.5348	3.0851	1.8004

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	110.751	C1	C2	H7	108.337
C1	C2	H8	110.675	C2	C1	Cl3	111.805
C2	C1	H5	110.295	C2	C1	H6	110.785
Cl3	C1	H5	107.463	Cl3	C1	H6	106.859
F4	C2	H7	109.057	F4	C2	H8	109.203
H5	C1	H6	109.511	H7	C2	H8	108.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.083
3	Cl	-0.152
4	F	-0.113
5	H	0.160
6	H	0.170
7	H	0.120
8	H	0.131

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

	x	y	z	Total
	0.999	2.344	0.174	2.554
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.493	1.942	0.793
y	1.942	-29.080	-0.463
z	0.793	-0.463	-29.210

Traceless
	x	y	z
x	-3.348	1.942	0.793
y	1.942	1.771	-0.463
z	0.793	-0.463	1.577

Polar
3z²-r²	3.153
x²-y²	-3.413
xy	1.942
xz	0.793
yz	-0.463

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

	x	y	z
x	6.291	0.767	-0.037
y	0.767	5.193	-0.113
z	-0.037	-0.113	4.621

<r²> (average value of r²) Å²

<r²>	116.068
(<r²>)^1/2	10.773

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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