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/6-311G**

	hartrees
Energy at 0K	-638.371576
Energy at 298.15K	-638.376474
HF Energy	-638.371576
Nuclear repulsion energy	157.344959

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	2989	16.81
2	A'	3075	2950	19.16
3	A'	1512	1451	1.98
4	A'	1489	1429	5.01
5	A'	1427	1369	3.96
6	A'	1294	1241	11.63
7	A'	1096	1052	39.60
8	A'	1084	1040	86.69
9	A'	793	761	47.19
10	A'	387	371	2.52
11	A'	240	231	11.95
12	A"	3183	3054	9.34
13	A"	3132	3004	16.37
14	A"	1306	1253	0.29
15	A"	1225	1175	0.95
16	A"	1070	1026	4.35
17	A"	800	767	1.30
18	A"	131	125	9.82

Unscaled Zero Point Vibrational Energy (zpe) 13179.2 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12644.1 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/6-311G**

A	B	C
1.01199	0.07995	0.07624

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	0.000
C2	0.992	-0.532	0.000
Cl3	-1.664	-0.041	0.000
F4	2.263	0.011	0.000
H5	0.115	1.225	0.890
H6	0.115	1.225	-0.890
H7	0.874	-1.152	0.893
H8	0.874	-1.152	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5109	1.7868	2.3404	1.0893	1.0893	2.1586	2.1586
C2	1.5109		2.7011	1.3819	2.1559	2.1559	1.0933	1.0933
Cl3	1.7868	2.7011		3.9277	2.3591	2.3591	2.9114	2.9114
F4	2.3404	1.3819	3.9277		2.6229	2.6229	2.0189	2.0189
H5	1.0893	2.1559	2.3591	2.6229		1.7803	2.4955	3.0670
H6	1.0893	2.1559	2.3591	2.6229	1.7803		3.0670	2.4955
H7	2.1586	1.0933	2.9114	2.0189	2.4955	3.0670		1.7855
H8	2.1586	1.0933	2.9114	2.0189	3.0670	2.4955	1.7855

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	107.921	C1	C2	H7	110.948
C1	C2	H8	110.948	C2	C1	Cl3	109.704
C2	C1	H5	110.973	C2	C1	H6	110.973
Cl3	C1	H5	107.740	Cl3	C1	H6	107.740
F4	C2	H7	108.740	F4	C2	H8	108.740
H5	C1	H6	109.601	H7	C2	H8	109.476

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.374
2	C	0.088
3	Cl	-0.096
4	F	-0.267
5	H	0.193
6	H	0.193
7	H	0.132
8	H	0.132

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

	x	y	z	Total
	0.251	0.045	0.000	0.254
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.838	-0.585	0.000
y	-0.585	-29.123	0.000
z	0.000	0.000	-29.710

Traceless
	x	y	z
x	-8.421	-0.585	0.000
y	-0.585	4.651	0.000
z	0.000	0.000	3.771

Polar
3z²-r²	7.541
x²-y²	-8.715
xy	-0.585
xz	0.000
yz	0.000

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

	x	y	z
x	6.340	0.382	0.000
y	0.382	4.400	0.000
z	0.000	0.000	3.879

<r²> (average value of r²) Å²

<r²>	133.548
(<r²>)^1/2	11.556

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-638.371142
Energy at 298.15K	-638.376150
HF Energy	-638.371142
Nuclear repulsion energy	161.197946

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3042	5.86
2	A	3117	2991	27.85
3	A	3103	2977	7.96
4	A	3051	2928	26.72
5	A	1494	1433	4.00
6	A	1456	1397	12.64
7	A	1430	1372	10.68
8	A	1341	1287	31.46
9	A	1283	1231	0.50
10	A	1230	1180	2.89
11	A	1132	1086	71.94
12	A	1074	1030	24.99
13	A	984	944	7.97
14	A	862	827	8.14
15	A	695	667	32.87
16	A	467	448	12.67
17	A	288	277	1.08
18	A	134	128	2.12

Unscaled Zero Point Vibrational Energy (zpe) 13156.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12622.0 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 PBE1PBE/6-311G**

A	B	C
0.45980	0.10863	0.09532

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.834	-0.295
C2	1.200	0.410	0.361
Cl3	-1.435	-0.283	0.064
F4	1.672	-0.754	-0.201
H5	-0.379	1.821	0.065
H6	0.029	0.860	-1.378
H7	1.948	1.196	0.204
H8	1.062	0.247	1.433

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5032	1.7889	2.3703	1.0910	1.0900	2.1245	2.1552
C2	1.5032		2.7405	1.3759	2.1383	2.1442	1.0969	1.0938
Cl3	1.7889	2.7405		3.1545	2.3544	2.3515	3.6953	2.8966
F4	2.3703	1.3759	3.1545		3.3031	2.5865	2.0104	2.0120
H5	1.0910	2.1383	2.3544	3.3031		1.7816	2.4140	2.5349
H6	1.0900	2.1442	2.3515	2.5865	1.7816		2.5104	3.0574
H7	2.1245	1.0969	3.6953	2.0104	2.4140	2.5104		1.7882
H8	2.1552	1.0938	2.8966	2.0120	2.5349	3.0574	1.7882

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	110.757	C1	C2	H7	108.582
C1	C2	H8	111.196	C2	C1	Cl3	112.415
C2	C1	H5	110.018	C2	C1	H6	110.543
Cl3	C1	H5	107.178	Cl3	C1	H6	107.020
F4	C2	H7	108.256	F4	C2	H8	108.572
H5	C1	H6	109.550	H7	C2	H8	109.424

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	0.087
3	Cl	-0.091
4	F	-0.257
5	H	0.180
6	H	0.193
7	H	0.119
8	H	0.137

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

	x	y	z	Total
	0.966	2.686	0.301	2.870
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.541	2.319	0.975
y	2.319	-29.635	-0.474
z	0.975	-0.474	-29.615

Traceless
	x	y	z
x	-3.916	2.319	0.975
y	2.319	1.943	-0.474
z	0.975	-0.474	1.973

Polar
3z²-r²	3.946
x²-y²	-3.906
xy	2.319
xz	0.975
yz	-0.474

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

	x	y	z
x	5.865	0.987	-0.076
y	0.987	4.770	-0.205
z	-0.076	-0.205	4.078

<r²> (average value of r²) Å²

<r²>	116.200
(<r²>)^1/2	10.780

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

using model chemistry: PBE1PBE/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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