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 B3PW91/6-31G*

	hartrees
Energy at 0K	-638.531598
Energy at 298.15K	-638.536474
HF Energy	-638.531598
Nuclear repulsion energy	156.842270

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2987	16.78
2	A'	3077	2943	23.41
3	A'	1547	1480	0.93
4	A'	1517	1451	5.57
5	A'	1442	1380	5.37
6	A'	1303	1247	14.06
7	A'	1099	1051	107.14
8	A'	1085	1038	3.32
9	A'	786	752	46.75
10	A'	383	367	2.00
11	A'	240	230	11.70
12	A"	3189	3051	10.28
13	A"	3131	2995	24.29
14	A"	1313	1256	0.01
15	A"	1232	1179	0.94
16	A"	1082	1035	3.01
17	A"	802	767	1.06
18	A"	133	127	9.11

Unscaled Zero Point Vibrational Energy (zpe) 13240.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12667.5 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 B3PW91/6-31G*

A	B	C
1.00683	0.07938	0.07570

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	0.000
C2	0.999	-0.534	0.000
Cl3	-1.671	-0.043	0.000
F4	2.269	0.015	0.000
H5	0.119	1.229	0.890
H6	0.119	1.229	-0.890
H7	0.878	-1.157	0.893
H8	0.878	-1.157	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5174	1.7935	2.3454	1.0918	1.0918	2.1646	2.1646
C2	1.5174		2.7152	1.3832	2.1621	2.1621	1.0956	1.0956
Cl3	1.7935	2.7152		3.9407	2.3692	2.3692	2.9221	2.9221
F4	2.3454	1.3832	3.9407		2.6251	2.6251	2.0262	2.0262
H5	1.0918	2.1621	2.3692	2.6251		1.7806	2.5043	3.0741
H6	1.0918	2.1621	2.3692	2.6251	1.7806		3.0741	2.5043
H7	2.1646	1.0956	2.9221	2.0262	2.5043	3.0741		1.7851
H8	2.1646	1.0956	2.9221	2.0262	3.0741	2.5043	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	107.829	C1	C2	H7	110.836
C1	C2	H8	110.836	C2	C1	Cl3	109.907
C2	C1	H5	110.872	C2	C1	H6	110.872
Cl3	C1	H5	107.915	Cl3	C1	H6	107.915
F4	C2	H7	109.098	F4	C2	H8	109.098
H5	C1	H6	109.265	H7	C2	H8	109.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.463
2	C	0.020
3	Cl	-0.066
4	F	-0.307
5	H	0.232
6	H	0.232
7	H	0.176
8	H	0.176

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

	x	y	z	Total
	0.363	0.103	0.000	0.377
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.845	-0.546	0.000
y	-0.546	-28.578	0.000
z	0.000	0.000	-29.238

Traceless
	x	y	z
x	-7.937	-0.546	0.000
y	-0.546	4.463	0.000
z	0.000	0.000	3.473

Polar
3z²-r²	6.947
x²-y²	-8.267
xy	-0.546
xz	0.000
yz	0.000

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

	x	y	z
x	5.949	0.353	0.000
y	0.353	4.188	0.000
z	0.000	0.000	3.872

<r²> (average value of r²) Å²

<r²>	133.926
(<r²>)^1/2	11.573

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-638.530958
Energy at 298.15K	-638.535941
HF Energy	-638.530958
Nuclear repulsion energy	160.835221

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3040	7.15
2	A	3118	2983	35.17
3	A	3108	2974	7.08
4	A	3049	2917	33.07
5	A	1530	1463	2.57
6	A	1490	1426	10.50
7	A	1446	1384	17.70
8	A	1355	1297	31.92
9	A	1289	1234	0.40
10	A	1239	1186	3.55
11	A	1135	1086	67.83
12	A	1084	1037	15.87
13	A	984	942	6.05
14	A	870	832	6.49
15	A	691	661	30.72
16	A	467	447	12.47
17	A	286	274	0.94
18	A	133	127	1.89

Unscaled Zero Point Vibrational Energy (zpe) 13225.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12652.7 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 B3PW91/6-31G*

A	B	C
0.45343	0.10880	0.09510

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.844	-0.291
C2	1.209	0.411	0.356
Cl3	-1.436	-0.284	0.065
F4	1.663	-0.764	-0.201
H5	-0.377	1.831	0.076
H6	0.025	0.881	-1.377
H7	1.962	1.194	0.186
H8	1.081	0.267	1.435

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5105	1.7950	2.3769	1.0932	1.0922	2.1310	2.1611
C2	1.5105		2.7501	1.3769	2.1477	2.1511	1.0994	1.0960
Cl3	1.7950	2.7501		3.1471	2.3647	2.3605	3.7071	2.9176
F4	2.3769	1.3769	3.1471		3.3128	2.6030	2.0184	2.0192
H5	1.0932	2.1477	2.3647	3.3128		1.7822	2.4268	2.5330
H6	1.0922	2.1511	2.3605	2.6030	1.7822		2.5087	3.0657
H7	2.1310	1.0994	3.7071	2.0184	2.4268	2.5087		1.7870
H8	2.1611	1.0960	2.9176	2.0192	2.5330	3.0657	1.7870

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	110.727	C1	C2	H7	108.445
C1	C2	H8	111.019	C2	C1	Cl3	112.320
C2	C1	H5	110.112	C2	C1	H6	110.443
Cl3	C1	H5	107.418	Cl3	C1	H6	107.165
F4	C2	H7	108.671	F4	C2	H8	108.952
H5	C1	H6	109.267	H7	C2	H8	108.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.458
2	C	0.020
3	Cl	-0.059
4	F	-0.297
5	H	0.217
6	H	0.233
7	H	0.166
8	H	0.178

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

	x	y	z	Total
	1.008	2.591	0.234	2.790
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.818	2.113	0.914
y	2.113	-29.018	-0.424
z	0.914	-0.424	-29.098

Traceless
	x	y	z
x	-3.759	2.113	0.914
y	2.113	1.940	-0.424
z	0.914	-0.424	1.819

Polar
3z²-r²	3.638
x²-y²	-3.800
xy	2.113
xz	0.914
yz	-0.424

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

	x	y	z
x	5.550	0.879	-0.104
y	0.879	4.582	-0.146
z	-0.104	-0.146	3.975

<r²> (average value of r²) Å²

<r²>	116.078
(<r²>)^1/2	10.774

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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