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(2df,p)

	hartrees
Energy at 0K	-638.307903
Energy at 298.15K	-638.312789
HF Energy	-638.307903
Nuclear repulsion energy	157.804627

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2979	13.68
2	A'	3061	2930	19.80
3	A'	1517	1451	1.78
4	A'	1487	1423	5.28
5	A'	1424	1363	5.47
6	A'	1272	1217	7.69
7	A'	1119	1071	108.98
8	A'	1087	1040	3.06
9	A'	803	769	40.75
10	A'	389	372	1.98
11	A'	239	229	9.60
12	A"	3183	3046	5.91
13	A"	3117	2983	19.31
14	A"	1299	1243	0.01
15	A"	1222	1170	1.29
16	A"	1059	1014	1.89
17	A"	789	755	0.86
18	A"	129	123	8.11

Unscaled Zero Point Vibrational Energy (zpe) 13154.2 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 12588.5 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 PBE1PBE/6-31G(2df,p)

A	B	C
1.00881	0.08057	0.07678

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

Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	0.990	-0.532	0.000
Cl3	-1.657	-0.035	0.000
F4	2.254	-0.007	0.000
H5	0.118	1.234	0.890
H6	0.118	1.234	-0.890
H7	0.854	-1.155	0.891
H8	0.854	-1.155	-0.891

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5143	1.7798	2.3385	1.0910	1.0910	2.1576	2.1576
C2	1.5143		2.6934	1.3689	2.1608	2.1608	1.0960	1.0960
Cl3	1.7798	2.6934		3.9117	2.3565	2.3565	2.8911	2.8911
F4	2.3385	1.3689	3.9117		2.6261	2.6261	2.0179	2.0179
H5	1.0910	2.1608	2.3565	2.6261		1.7808	2.4998	3.0696
H6	1.0910	2.1608	2.3565	2.6261	1.7808		3.0696	2.4998
H7	2.1576	1.0960	2.8911	2.0179	2.4998	3.0696		1.7820
H8	2.1576	1.0960	2.8911	2.0179	3.0696	2.4998	1.7820

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	108.298	C1	C2	H7	110.475
C1	C2	H8	110.475	C2	C1	Cl3	109.441
C2	C1	H5	111.026	C2	C1	H6	111.026
Cl3	C1	H5	107.923	Cl3	C1	H6	107.923
F4	C2	H7	109.405	F4	C2	H8	109.405
H5	C1	H6	109.399	H7	C2	H8	108.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.273
2	C	-0.072
3	Cl	-0.152
4	F	-0.164
5	H	0.186
6	H	0.186
7	H	0.145
8	H	0.145

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

	x	y	z	Total
	0.349	0.140	0.000	0.376
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.372	-0.439	0.000
y	-0.439	-28.579	0.000
z	0.000	0.000	-29.155

Traceless
	x	y	z
x	-7.505	-0.439	0.000
y	-0.439	4.184	0.000
z	0.000	0.000	3.320

Polar
3z²-r²	6.641
x²-y²	-7.793
xy	-0.439
xz	0.000
yz	0.000

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

	x	y	z
x	6.351	0.252	0.000
y	0.252	4.702	0.000
z	0.000	0.000	4.396

<r²> (average value of r²) Å²

<r²>	132.258
(<r²>)^1/2	11.500

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-638.307694
Energy at 298.15K	-638.312684
HF Energy	-638.307694
Nuclear repulsion energy	162.006103

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3039	3.90
2	A	3110	2976	25.68
3	A	3098	2965	8.20
4	A	3037	2907	29.82
5	A	1499	1435	3.72
6	A	1458	1395	10.00
7	A	1430	1369	12.52
8	A	1328	1271	27.37
9	A	1277	1222	0.91
10	A	1227	1174	8.46
11	A	1149	1100	64.38
12	A	1071	1025	9.64
13	A	980	937	5.76
14	A	864	827	5.35
15	A	706	675	27.83
16	A	467	447	10.81
17	A	283	270	0.86
18	A	129	124	1.59

Unscaled Zero Point Vibrational Energy (zpe) 13143.7 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 12578.5 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 PBE1PBE/6-31G(2df,p)

A	B	C
0.45388	0.11150	0.09706

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

Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.849	-0.287
C2	1.205	0.406	0.350
Cl3	-1.418	-0.283	0.065
F4	1.635	-0.765	-0.201
H5	-0.379	1.830	0.093
H6	0.016	0.896	-1.372
H7	1.965	1.182	0.178
H8	1.077	0.269	1.430

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5072	1.7825	2.3614	1.0920	1.0915	2.1300	2.1542
C2	1.5072		2.7272	1.3635	2.1455	2.1497	1.0996	1.0964
Cl3	1.7825	2.7272		3.1022	2.3553	2.3480	3.6883	2.8976
F4	2.3614	1.3635	3.1022		3.2977	2.5982	2.0108	2.0102
H5	1.0920	2.1455	2.3553	3.2977		1.7825	2.4328	2.5189
H6	1.0915	2.1497	2.3480	2.5982	1.7825		2.5066	3.0618
H7	2.1300	1.0996	3.6883	2.0108	2.4328	2.5066		1.7862
H8	2.1542	1.0964	2.8976	2.0102	2.5189	3.0618	1.7862

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	110.594	C1	C2	H7	108.576
C1	C2	H8	110.673	C2	C1	Cl3	111.728
C2	C1	H5	110.245	C2	C1	H6	110.609
Cl3	C1	H5	107.611	Cl3	C1	H6	107.103
F4	C2	H7	108.979	F4	C2	H8	109.129
H5	C1	H6	109.437	H7	C2	H8	108.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.273
2	C	-0.068
3	Cl	-0.147
4	F	-0.156
5	H	0.177
6	H	0.187
7	H	0.135
8	H	0.145

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

	x	y	z	Total
	0.983	2.446	0.208	2.645
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.489	2.050	0.846
y	2.050	-28.995	-0.474
z	0.846	-0.474	-29.078

Traceless
	x	y	z
x	-3.452	2.050	0.846
y	2.050	1.788	-0.474
z	0.846	-0.474	1.664

Polar
3z²-r²	3.329
x²-y²	-3.494
xy	2.050
xz	0.846
yz	-0.474

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

	x	y	z
x	6.016	0.747	-0.055
y	0.747	5.029	-0.119
z	-0.055	-0.119	4.495

<r²> (average value of r²) Å²

<r²>	114.219
(<r²>)^1/2	10.687

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

using model chemistry: PBE1PBE/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: PBE1PBE/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-)