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 B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-638.352071
Energy at 298.15K	-638.356954
HF Energy	-638.155346
Nuclear repulsion energy	156.381425

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 B2PLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	2988	15.91
2	A'	3085	2955	21.46
3	A'	1510	1446	0.61
4	A'	1489	1426	4.49
5	A'	1419	1359	5.52
6	A'	1272	1218	13.02
7	A'	1094	1048	22.65
8	A'	1068	1023	92.77
9	A'	781	748	44.41
10	A'	383	367	2.18
11	A'	241	231	11.13
12	A"	3193	3058	10.75
13	A"	3145	3012	19.74
14	A"	1299	1244	0.02
15	A"	1214	1163	1.48
16	A"	1055	1010	2.34
17	A"	801	767	0.62
18	A"	131	126	9.24

Unscaled Zero Point Vibrational Energy (zpe) 13149.3 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 12593.0 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 B2PLYP/cc-pVDZ

A	B	C
0.99852	0.07903	0.07535

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	0.999	-0.529	0.000
Cl3	-1.674	-0.050	0.000
F4	2.276	0.019	0.000
H5	0.114	1.237	0.896
H6	0.114	1.237	-0.896
H7	0.878	-1.154	0.898
H8	0.878	-1.154	-0.898

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5174	1.8011	2.3525	1.0972	1.0972	2.1684	2.1684
C2	1.5174		2.7155	1.3900	2.1682	2.1682	1.1006	1.1006
Cl3	1.8011	2.7155		3.9510	2.3788	2.3788	2.9221	2.9221
F4	2.3525	1.3900	3.9510		2.6377	2.6377	2.0340	2.0340
H5	1.0972	2.1682	2.3788	2.6377		1.7917	2.5099	3.0848
H6	1.0972	2.1682	2.3788	2.6377	1.7917		3.0848	2.5099
H7	2.1684	1.1006	2.9221	2.0340	2.5099	3.0848		1.7951
H8	2.1684	1.1006	2.9221	2.0340	3.0848	2.5099	1.7951

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	107.945	C1	C2	H7	110.839
C1	C2	H8	110.839	C2	C1	Cl3	109.531
C2	C1	H5	111.029	C2	C1	H6	111.029
Cl3	C1	H5	107.837	Cl3	C1	H6	107.837
F4	C2	H7	108.950	F4	C2	H8	108.950
H5	C1	H6	109.470	H7	C2	H8	109.270

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.096
2	C	0.252
3	Cl	-0.136
4	F	-0.258
5	H	0.082
6	H	0.082
7	H	0.037
8	H	0.037

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

	x	y	z	Total
	0.151	0.051	0.000	0.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.222	-0.525	0.000
y	-0.525	-28.951	0.000
z	0.000	0.000	-29.523

Traceless
	x	y	z
x	-7.985	-0.525	0.000
y	-0.525	4.422	0.000
z	0.000	0.000	3.563

Polar
3z²-r²	7.126
x²-y²	-8.271
xy	-0.525
xz	0.000
yz	0.000

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

	x	y	z
x	6.018	0.392	0.000
y	0.392	4.291	0.000
z	0.000	0.000	3.847

<r²> (average value of r²) Å²

<r²>	134.680
(<r²>)^1/2	11.605

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-638.351168
Energy at 298.15K	-638.356155
HF Energy	-638.154357
Nuclear repulsion energy	160.367770

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 B2PLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3046	6.84
2	A	3128	2995	28.61
3	A	3109	2978	11.75
4	A	3059	2929	30.28
5	A	1490	1427	2.30
6	A	1457	1395	10.43
7	A	1428	1368	14.99
8	A	1331	1274	31.43
9	A	1272	1219	0.73
10	A	1218	1166	3.76
11	A	1124	1077	59.13
12	A	1063	1018	24.19
13	A	980	938	6.75
14	A	859	823	9.54
15	A	687	658	29.87
16	A	465	446	12.29
17	A	287	274	0.90
18	A	131	125	1.92

Unscaled Zero Point Vibrational Energy (zpe) 13133.3 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 12577.7 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 B2PLYP/cc-pVDZ

A	B	C
0.44984	0.10835	0.09472

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.847	-0.295
C2	1.208	0.412	0.360
Cl3	-1.438	-0.285	0.065
F4	1.668	-0.766	-0.202
H5	-0.377	1.839	0.075
H6	0.030	0.881	-1.386
H7	1.968	1.197	0.199
H8	1.069	0.257	1.441

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5110	1.8026	2.3819	1.0986	1.0978	2.1380	2.1650
C2	1.5110		2.7526	1.3836	2.1521	2.1575	1.1042	1.1011
Cl3	1.8026	2.7526		3.1547	2.3741	2.3706	3.7173	2.9116
F4	2.3819	1.3836	3.1547		3.3233	2.6063	2.0252	2.0264
H5	1.0986	2.1521	2.3741	3.3233		1.7940	2.4352	2.5420
H6	1.0978	2.1575	2.3706	2.6063	1.7940		2.5236	3.0759
H7	2.1380	1.1042	3.7173	2.0252	2.4352	2.5236		1.7979
H8	2.1650	1.1011	2.9116	2.0264	2.5420	3.0759	1.7979

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	110.672	C1	C2	H7	108.681
C1	C2	H8	110.987	C2	C1	Cl3	112.039
C2	C1	H5	110.110	C2	C1	H6	110.594
Cl3	C1	H5	107.334	Cl3	C1	H6	107.120
F4	C2	H7	108.467	F4	C2	H8	108.753
H5	C1	H6	109.533	H7	C2	H8	109.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.096
2	C	0.255
3	Cl	-0.129
4	F	-0.250
5	H	0.072
6	H	0.084
7	H	0.028
8	H	0.038

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

	x	y	z	Total
	0.853	2.537	0.285	2.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.096	2.262	0.902
y	2.262	-29.424	-0.418
z	0.902	-0.418	-29.419

Traceless
	x	y	z
x	-3.675	2.262	0.902
y	2.262	1.834	-0.418
z	0.902	-0.418	1.841

Polar
3z²-r²	3.682
x²-y²	-3.673
xy	2.262
xz	0.902
yz	-0.418

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

	x	y	z
x	5.595	0.890	-0.085
y	0.890	4.663	-0.175
z	-0.085	-0.175	4.014

<r²> (average value of r²) Å²

<r²>	116.727
(<r²>)^1/2	10.804

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

using model chemistry: B2PLYP/cc-pVDZ

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: B2PLYP/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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