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 B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-638.648802
Energy at 298.15K	-638.653664
HF Energy	-638.648802
Nuclear repulsion energy	156.157178

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2985	17.16
2	A'	3070	2941	23.25
3	A'	1551	1486	0.71
4	A'	1523	1459	4.68
5	A'	1446	1385	5.71
6	A'	1305	1250	18.59
7	A'	1080	1035	104.45
8	A'	1074	1029	4.93
9	A'	764	732	49.63
10	A'	379	363	1.98
11	A'	241	231	11.70
12	A"	3180	3046	11.75
13	A"	3120	2989	25.14
14	A"	1315	1260	0.00
15	A"	1232	1180	1.13
16	A"	1079	1034	2.83
17	A"	806	773	0.75
18	A"	132	126	9.17

Unscaled Zero Point Vibrational Energy (zpe) 13205.9 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 12651.2 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 B3LYPultrafine/6-31G*

A	B	C
1.00203	0.07859	0.07495

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	0.000
C2	1.009	-0.528	0.000
Cl3	-1.681	-0.057	0.000
F4	2.278	0.037	0.000
H5	0.111	1.230	0.891
H6	0.111	1.230	-0.891
H7	0.895	-1.152	0.893
H8	0.895	-1.152	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5206	1.8083	2.3493	1.0912	1.0912	2.1687	2.1687
C2	1.5206		2.7307	1.3890	2.1657	2.1657	1.0954	1.0954
Cl3	1.8083	2.7307		3.9602	2.3797	2.3797	2.9382	2.9382
F4	2.3493	1.3890	3.9602		2.6294	2.6294	2.0305	2.0305
H5	1.0912	2.1657	2.3797	2.6294		1.7813	2.5082	3.0776
H6	1.0912	2.1657	2.3797	2.6294	1.7813		3.0776	2.5082
H7	2.1687	1.0954	2.9382	2.0305	2.5082	3.0776		1.7856
H8	2.1687	1.0954	2.9382	2.0305	3.0776	2.5082	1.7856

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	107.600	C1	C2	H7	110.950
C1	C2	H8	110.950	C2	C1	Cl3	109.931
C2	C1	H5	110.958	C2	C1	H6	110.958
Cl3	C1	H5	107.736	Cl3	C1	H6	107.736
F4	C2	H7	109.054	F4	C2	H8	109.054
H5	C1	H6	109.412	H7	C2	H8	109.183

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.395
2	C	0.061
3	Cl	-0.081
4	F	-0.309
5	H	0.207
6	H	0.207
7	H	0.155
8	H	0.155

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

	x	y	z	Total
	0.377	0.105	0.000	0.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.014	-0.635	0.000
y	-0.635	-28.726	0.000
z	0.000	0.000	-29.378

Traceless
	x	y	z
x	-7.961	-0.635	0.000
y	-0.635	4.470	0.000
z	0.000	0.000	3.491

Polar
3z²-r²	6.983
x²-y²	-8.287
xy	-0.635
xz	0.000
yz	0.000

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

	x	y	z
x	6.011	0.383	0.000
y	0.383	4.186	0.000
z	0.000	0.000	3.867

<r²> (average value of r²) Å²

<r²>	135.116
(<r²>)^1/2	11.624

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-638.648169
Energy at 298.15K	-638.653138
HF Energy	-638.648169
Nuclear repulsion energy	160.232690

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3034	8.49
2	A	3108	2978	32.39
3	A	3099	2969	10.94
4	A	3038	2911	33.40
5	A	1533	1469	2.35
6	A	1496	1433	8.83
7	A	1449	1388	18.88
8	A	1356	1299	36.25
9	A	1286	1232	0.37
10	A	1236	1184	2.92
11	A	1120	1073	61.99
12	A	1079	1034	20.16
13	A	977	936	5.11
14	A	868	831	7.72
15	A	671	643	32.45
16	A	466	447	13.14
17	A	286	274	0.94
18	A	133	128	1.87

Unscaled Zero Point Vibrational Energy (zpe) 13183.9 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 12630.2 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 B3LYPultrafine/6-31G*

A	B	C
0.44846	0.10818	0.09445

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.851	-0.293
C2	1.216	0.412	0.358
Cl3	-1.442	-0.284	0.065
F4	1.663	-0.771	-0.202
H5	-0.372	1.837	0.076
H6	0.031	0.887	-1.378
H7	1.974	1.190	0.187
H8	1.087	0.268	1.436

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5138	1.8094	2.3818	1.0927	1.0916	2.1347	2.1649
C2	1.5138		2.7627	1.3824	2.1522	2.1550	1.0994	1.0957
Cl3	1.8094	2.7627		3.1543	2.3751	2.3707	3.7218	2.9289
F4	2.3818	1.3824	3.1543		3.3196	2.6072	2.0226	2.0234
H5	1.0927	2.1522	2.3751	3.3196		1.7836	2.4360	2.5373
H6	1.0916	2.1550	2.3707	2.6072	1.7836		2.5136	3.0691
H7	2.1347	1.0994	3.7218	2.0226	2.4360	2.5136		1.7878
H8	2.1649	1.0957	2.9289	2.0234	2.5373	3.0691	1.7878

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	110.563	C1	C2	H7	108.504
C1	C2	H8	111.102	C2	C1	Cl3	112.166
C2	C1	H5	110.271	C2	C1	H6	110.557
Cl3	C1	H5	107.256	Cl3	C1	H6	106.995
F4	C2	H7	108.631	F4	C2	H8	108.927
H5	C1	H6	109.473	H7	C2	H8	109.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.390
2	C	0.063
3	Cl	-0.075
4	F	-0.300
5	H	0.193
6	H	0.208
7	H	0.144
8	H	0.157

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

	x	y	z	Total
	1.022	2.592	0.232	2.796
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.941	2.117	0.916
y	2.117	-29.170	-0.431
z	0.916	-0.431	-29.241

Traceless
	x	y	z
x	-3.735	2.117	0.916
y	2.117	1.921	-0.431
z	0.916	-0.431	1.815

Polar
3z²-r²	3.629
x²-y²	-3.771
xy	2.117
xz	0.916
yz	-0.431

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

	x	y	z
x	5.585	0.898	-0.112
y	0.898	4.596	-0.142
z	-0.112	-0.142	3.970

<r²> (average value of r²) Å²

<r²>	116.827
(<r²>)^1/2	10.809

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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