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 PBEPBE/STO-3G

	hartrees
Energy at 0K	-630.834708
Energy at 298.15K	-630.839252
HF Energy	-630.834708
Nuclear repulsion energy	152.011542

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	2989	0.49
2	A'	3147	2875	11.64
3	A'	1611	1472	0.57
4	A'	1579	1442	1.55
5	A'	1456	1330	4.33
6	A'	1316	1202	13.49
7	A'	1167	1066	21.40
8	A'	1030	941	3.06
9	A'	832	760	28.62
10	A'	366	334	0.46
11	A'	220	201	7.28
12	A"	3397	3103	0.23
13	A"	3238	2958	10.96
14	A"	1332	1217	0.04
15	A"	1225	1119	2.79
16	A"	1074	981	0.05
17	A"	790	722	1.73
18	A"	92	84	4.67

Unscaled Zero Point Vibrational Energy (zpe) 13570.5 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 12398.0 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/STO-3G

A	B	C
0.95825	0.07394	0.07056

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.638	0.000
C2	1.042	-0.551	0.000
Cl3	-1.728	-0.021	0.000
F4	2.355	-0.036	0.000
H5	0.112	1.269	0.908
H6	0.112	1.269	-0.908
H7	0.854	-1.188	0.908
H8	0.854	-1.188	-0.908

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5807	1.8493	2.4492	1.1117	1.1117	2.2109	2.2109
C2	1.5807		2.8204	1.4100	2.2366	2.2366	1.1254	1.1254
Cl3	1.8493	2.8204		4.0828	2.4236	2.4236	2.9754	2.9754
F4	2.4492	1.4100	4.0828		2.7493	2.7493	2.0990	2.0990
H5	1.1117	2.2366	2.4236	2.7493		1.8164	2.5670	3.1446
H6	1.1117	2.2366	2.4236	2.7493	1.8164		3.1446	2.5670
H7	2.2109	1.1254	2.9754	2.0990	2.5670	3.1446		1.8161
H8	2.2109	1.1254	2.9754	2.0990	3.1446	2.5670	1.8161

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	109.829	C1	C2	H7	108.398
C1	C2	H8	108.398	C2	C1	Cl3	110.381
C2	C1	H5	111.144	C2	C1	H6	111.144
Cl3	C1	H5	107.228	Cl3	C1	H6	107.228
F4	C2	H7	111.266	F4	C2	H8	111.266
H5	C1	H6	109.562	H7	C2	H8	107.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.120
2	C	-0.045
3	Cl	-0.157
4	F	-0.071
5	H	0.111
6	H	0.111
7	H	0.085
8	H	0.085

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

	x	y	z	Total
	1.459	0.378	0.000	1.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.223	-0.287	0.000
y	-0.287	-26.752	0.000
z	0.000	0.000	-27.294

Traceless
	x	y	z
x	-6.200	-0.287	0.000
y	-0.287	3.507	0.000
z	0.000	0.000	2.693

Polar
3z²-r²	5.387
x²-y²	-6.471
xy	-0.287
xz	0.000
yz	0.000

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

	x	y	z
x	3.836	0.445	0.000
y	0.445	1.907	0.000
z	0.000	0.000	1.681

<r²> (average value of r²) Å²

<r²>	140.460
(<r²>)^1/2	11.852

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-630.834296
Energy at 298.15K	-630.838940
HF Energy	-630.834296
Nuclear repulsion energy	155.991205

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3394	3100	0.09
2	A	3268	2986	0.11
3	A	3211	2934	10.43
4	A	3116	2847	15.48
5	A	1597	1459	1.42
6	A	1561	1426	3.21
7	A	1464	1338	18.63
8	A	1368	1250	21.93
9	A	1284	1173	0.40
10	A	1241	1134	8.43
11	A	1157	1057	15.29
12	A	1074	981	0.41
13	A	980	895	7.45
14	A	870	795	0.97
15	A	742	678	14.34
16	A	451	412	4.85
17	A	249	227	1.00
18	A	92	84	1.22

Unscaled Zero Point Vibrational Energy (zpe) 13559.5 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 12388.0 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/STO-3G

A	B	C
0.42439	0.10223	0.08900

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.107	0.887	-0.294
C2	1.253	0.414	0.353
Cl3	-1.476	-0.303	0.065
F4	1.729	-0.784	-0.204
H5	-0.409	1.873	0.122
H6	-0.023	0.956	-1.401
H7	1.987	1.257	0.190
H8	1.097	0.314	1.464

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5789	1.8486	2.4842	1.1120	1.1116	2.1812	2.2064
C2	1.5789		2.8360	1.4045	2.2233	2.2353	1.1295	1.1261
Cl3	1.8486	2.8360		3.2511	2.4239	2.4175	3.7999	2.9922
F4	2.4842	1.4045	3.2511		3.4257	2.7441	2.0951	2.0943
H5	1.1120	2.2233	2.4239	3.4257		1.8186	2.4748	2.5488
H6	1.1116	2.2353	2.4175	2.7441	1.8186		2.5807	3.1416
H7	2.1812	1.1295	3.7999	2.0951	2.4748	2.5807		1.8178
H8	2.2064	1.1261	2.9922	2.0943	2.5488	3.1416	1.8178

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	112.621	C1	C2	H7	106.104
C1	C2	H8	108.139	C2	C1	Cl3	111.428
C2	C1	H5	110.223	C2	C1	H6	111.181
Cl3	C1	H5	107.284	Cl3	C1	H6	106.851
F4	C2	H7	111.079	F4	C2	H8	111.224
H5	C1	H6	109.743	H7	C2	H8	107.395

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.121
2	C	-0.042
3	Cl	-0.158
4	F	-0.069
5	H	0.112
6	H	0.112
7	H	0.080
8	H	0.086

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

	x	y	z	Total
	1.520	2.028	-0.056	2.535
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.590	0.566	0.568
y	0.566	-26.829	-0.276
z	0.568	-0.276	-27.181

Traceless
	x	y	z
x	-3.585	0.566	0.568
y	0.566	2.057	-0.276
z	0.568	-0.276	1.528

Polar
3z²-r²	3.057
x²-y²	-3.761
xy	0.566
xz	0.568
yz	-0.276

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

	x	y	z
x	3.013	0.639	-0.176
y	0.639	2.511	-0.048
z	-0.176	-0.048	1.785

<r²> (average value of r²) Å²

<r²>	121.141
(<r²>)^1/2	11.006

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

using model chemistry: PBEPBE/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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