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/3-21G*

	hartrees
Energy at 0K	-635.235864
Energy at 298.15K	-635.240732
HF Energy	-635.235864
Nuclear repulsion energy	156.041755

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3012	9.23
2	A'	3088	2964	17.66
3	A'	1581	1518	2.13
4	A'	1542	1480	7.96
5	A'	1450	1391	2.53
6	A'	1318	1265	8.21
7	A'	1089	1046	59.03
8	A'	1062	1020	5.13
9	A'	763	732	41.66
10	A'	371	356	1.17
11	A'	234	225	14.00
12	A"	3206	3077	4.88
13	A"	3139	3013	20.91
14	A"	1349	1295	0.51
15	A"	1235	1185	0.18
16	A"	1087	1044	2.68
17	A"	829	796	2.78
18	A"	133	128	10.37

Unscaled Zero Point Vibrational Energy (zpe) 13307.0 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 12772.1 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/3-21G*

A	B	C
0.99364	0.07878	0.07508

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	0.990	-0.542	0.000
Cl3	-1.675	-0.044	0.000
F4	2.287	0.020	0.000
H5	0.126	1.228	0.892
H6	0.126	1.228	-0.892
H7	0.845	-1.159	0.893
H8	0.845	-1.159	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5215	1.7990	2.3633	1.0908	1.0908	2.1571	2.1571
C2	1.5215		2.7104	1.4142	2.1624	2.1624	1.0946	1.0946
Cl3	1.7990	2.7104		3.9626	2.3781	2.3781	2.8965	2.8965
F4	2.3633	1.4142	3.9626		2.6324	2.6324	2.0655	2.0655
H5	1.0908	2.1624	2.3781	2.6324		1.7849	2.4931	3.0662
H6	1.0908	2.1624	2.3781	2.6324	1.7849		3.0662	2.4931
H7	2.1571	1.0946	2.8965	2.0655	2.4931	3.0662		1.7851
H8	2.1571	1.0946	2.8965	2.0655	3.0662	2.4931	1.7851

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	107.167	C1	C2	H7	110.015
C1	C2	H8	110.015	C2	C1	Cl3	109.142
C2	C1	H5	110.663	C2	C1	H6	110.663
Cl3	C1	H5	108.250	Cl3	C1	H6	108.250
F4	C2	H7	110.184	F4	C2	H8	110.184
H5	C1	H6	109.803	H7	C2	H8	109.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.596
2	C	-0.096
3	Cl	-0.046
4	F	-0.300
5	H	0.286
6	H	0.286
7	H	0.233
8	H	0.233

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

	x	y	z	Total
	0.249	0.032	0.000	0.251
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.812	-0.581	0.000
y	-0.581	-28.697	0.000
z	0.000	0.000	-29.465

Traceless
	x	y	z
x	-8.731	-0.581	0.000
y	-0.581	4.941	0.000
z	0.000	0.000	3.790

Polar
3z²-r²	7.580
x²-y²	-9.115
xy	-0.581
xz	0.000
yz	0.000

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

	x	y	z
x	5.666	0.439	0.000
y	0.439	3.835	0.000
z	0.000	0.000	3.525

<r²> (average value of r²) Å²

<r²>	135.029
(<r²>)^1/2	11.620

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-635.235019
Energy at 298.15K	-635.239984
HF Energy	-635.235019
Nuclear repulsion energy	160.657544

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3068	2.63
2	A	3133	3007	18.84
3	A	3118	2993	12.16
4	A	3061	2938	25.14
5	A	1565	1502	2.91
6	A	1518	1457	12.60
7	A	1460	1402	10.24
8	A	1377	1321	16.36
9	A	1296	1244	1.80
10	A	1257	1206	0.96
11	A	1122	1077	38.00
12	A	1088	1044	15.05
13	A	987	947	6.23
14	A	872	837	2.18
15	A	678	651	27.76
16	A	461	443	12.77
17	A	282	271	1.21
18	A	121	116	2.21

Unscaled Zero Point Vibrational Energy (zpe) 13296.3 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 12761.8 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/3-21G*

A	B	C
0.42974	0.11224	0.09656

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.872	-0.297
C2	1.210	0.431	0.352
Cl3	-1.413	-0.289	0.068
F4	1.622	-0.798	-0.197
H5	-0.388	1.853	0.078
H6	0.025	0.902	-1.382
H7	1.972	1.198	0.161
H8	1.070	0.328	1.433

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5146	1.8012	2.3914	1.0918	1.0913	2.1336	2.1510
C2	1.5146		2.7349	1.4082	2.1555	2.1522	1.0985	1.0950
Cl3	1.8012	2.7349		3.0893	2.3749	2.3640	3.6992	2.9007
F4	2.3914	1.4082	3.0893		3.3379	2.6165	2.0580	2.0564
H5	1.0918	2.1555	2.3749	3.3379		1.7905	2.4504	2.5076
H6	1.0913	2.1522	2.3640	2.6165	1.7905		2.5022	3.0575
H7	2.1336	1.0985	3.6992	2.0580	2.4504	2.5022		1.7862
H8	2.1510	1.0950	2.9007	2.0564	2.5076	3.0575	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	109.758	C1	C2	H7	108.423
C1	C2	H8	109.988	C2	C1	Cl3	110.841
C2	C1	H5	110.538	C2	C1	H6	110.301
Cl3	C1	H5	107.820	Cl3	C1	H6	107.055
F4	C2	H7	109.759	F4	C2	H8	109.846
H5	C1	H6	110.197	H7	C2	H8	109.043

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.595
2	C	-0.095
3	Cl	-0.033
4	F	-0.294
5	H	0.270
6	H	0.289
7	H	0.225
8	H	0.235

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

	x	y	z	Total
	1.021	2.821	0.272	3.013
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.991	2.436	0.968
y	2.436	-29.309	-0.423
z	0.968	-0.423	-29.299

Traceless
	x	y	z
x	-3.687	2.436	0.968
y	2.436	1.836	-0.423
z	0.968	-0.423	1.851

Polar
3z²-r²	3.702
x²-y²	-3.683
xy	2.436
xz	0.968
yz	-0.423

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

	x	y	z
x	5.116	0.892	-0.140
y	0.892	4.345	-0.120
z	-0.140	-0.120	3.632

<r²> (average value of r²) Å²

<r²>	115.044
(<r²>)^1/2	10.726

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

using model chemistry: PBE1PBE/3-21G*

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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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