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/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.702880
Energy at 298.15K	-638.707715
HF Energy	-638.702880
Nuclear repulsion energy	155.679325

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3008	14.76
2	A'	3072	2981	14.87
3	A'	1489	1445	2.40
4	A'	1468	1425	4.91
5	A'	1387	1346	1.96
6	A'	1255	1217	7.62
7	A'	1077	1045	12.12
8	A'	1013	983	123.87
9	A'	750	728	47.32
10	A'	376	365	2.47
11	A'	242	235	11.73
12	A"	3172	3078	6.24
13	A"	3130	3038	10.39
14	A"	1282	1244	0.01
15	A"	1196	1160	1.17
16	A"	1042	1011	1.19
17	A"	790	766	0.79
18	A"	123	119	10.12

Unscaled Zero Point Vibrational Energy (zpe) 12980.9 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 12596.6 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/aug-cc-pVDZ

A	B	C
0.99009	0.07833	0.07468

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	0.996	-0.523	0.000
Cl3	-1.681	-0.063	0.000
F4	2.289	0.031	0.000
H5	0.101	1.240	0.898
H6	0.101	1.240	-0.898
H7	0.897	-1.144	0.899
H8	0.897	-1.144	-0.899

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5177	1.8151	2.3643	1.0944	1.0944	2.1755	2.1755
C2	1.5177		2.7165	1.4069	2.1714	2.1714	1.0976	1.0976
Cl3	1.8151	2.7165		3.9714	2.3828	2.3828	2.9367	2.9367
F4	2.3643	1.4069	3.9714		2.6561	2.6561	2.0321	2.0321
H5	1.0944	2.1714	2.3828	2.6561		1.7954	2.5134	3.0898
H6	1.0944	2.1714	2.3828	2.6561	1.7954		3.0898	2.5134
H7	2.1755	1.0976	2.9367	2.0321	2.5134	3.0898		1.7989
H8	2.1755	1.0976	2.9367	2.0321	3.0898	2.5134	1.7989

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	107.823	C1	C2	H7	111.567
C1	C2	H8	111.567	C2	C1	Cl3	108.863
C2	C1	H5	111.426	C2	C1	H6	111.426
Cl3	C1	H5	107.363	Cl3	C1	H6	107.363
F4	C2	H7	107.827	F4	C2	H8	107.827
H5	C1	H6	110.218	H7	C2	H8	110.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.284
2	C	1.229
3	Cl	-0.080
4	F	-0.436
5	H	-0.184
6	H	-0.184
7	H	-0.315
8	H	-0.315

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

	x	y	z	Total
	0.004	0.057	0.000	0.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.621	-0.858	0.000
y	-0.858	-29.337	0.000
z	0.000	0.000	-29.925

Traceless
	x	y	z
x	-8.990	-0.858	0.000
y	-0.858	4.937	0.000
z	0.000	0.000	4.054

Polar
3z²-r²	8.108
x²-y²	-9.285
xy	-0.858
xz	0.000
yz	0.000

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

	x	y	z
x	7.761	0.285	0.000
y	0.285	5.810	0.000
z	0.000	0.000	5.347

<r²> (average value of r²) Å²

<r²>	136.127
(<r²>)^1/2	11.667

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.702091
Energy at 298.15K	-638.707028
HF Energy	-638.702091
Nuclear repulsion energy	159.343743

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3062	3.92
2	A	3112	3020	15.69
3	A	3087	2995	13.14
4	A	3042	2952	24.46
5	A	1466	1423	3.88
6	A	1435	1393	10.58
7	A	1393	1351	6.91
8	A	1305	1266	28.71
9	A	1253	1216	0.35
10	A	1196	1161	3.58
11	A	1090	1057	44.72
12	A	1034	1003	44.22
13	A	962	934	10.59
14	A	840	815	13.60
15	A	660	640	31.58
16	A	459	445	13.61
17	A	284	275	1.15
18	A	126	122	2.19

Unscaled Zero Point Vibrational Energy (zpe) 12947.8 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 12564.6 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/aug-cc-pVDZ

A	B	C
0.45253	0.10554	0.09291

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.839	-0.304
C2	1.203	0.416	0.372
Cl3	-1.456	-0.285	0.064
F4	1.704	-0.756	-0.205
H5	-0.376	1.832	0.055
H6	0.036	0.854	-1.392
H7	1.963	1.201	0.232
H8	1.056	0.225	1.444

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5097	1.8154	2.3948	1.0963	1.0951	2.1418	2.1725
C2	1.5097		2.7671	1.3999	2.1443	2.1604	1.1015	1.0980
Cl3	1.8154	2.7671		3.2067	2.3764	2.3765	3.7318	2.9111
F4	2.3948	1.3999	3.2067		3.3307	2.6047	2.0223	2.0250
H5	1.0963	2.1443	2.3764	3.3307		1.7945	2.4290	2.5622
H6	1.0951	2.1604	2.3765	2.6047	1.7945		2.5439	3.0790
H7	2.1418	1.1015	3.7318	2.0223	2.4290	2.5439		1.8008
H8	2.1725	1.0980	2.9111	2.0250	2.5622	3.0790	1.8008

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	110.733	C1	C2	H7	109.221
C1	C2	H8	111.872	C2	C1	Cl3	112.322
C2	C1	H5	109.724	C2	C1	H6	111.074
Cl3	C1	H5	106.789	Cl3	C1	H6	106.855
F4	C2	H7	107.288	F4	C2	H8	107.705
H5	C1	H6	109.949	H7	C2	H8	109.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.275
2	C	1.203
3	Cl	-0.078
4	F	-0.426
5	H	-0.163
6	H	-0.177
7	H	-0.329
8	H	-0.305

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

	x	y	z	Total
	0.818	2.730	0.328	2.869
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.080	2.585	1.155
y	2.585	-29.989	-0.580
z	1.155	-0.580	-29.857

Traceless
	x	y	z
x	-4.157	2.585	1.155
y	2.585	1.979	-0.580
z	1.155	-0.580	2.178

Polar
3z²-r²	4.356
x²-y²	-4.091
xy	2.585
xz	1.155
yz	-0.580

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

	x	y	z
x	7.268	0.661	-0.035
y	0.661	6.162	-0.085
z	-0.035	-0.085	5.557

<r²> (average value of r²) Å²

<r²>	118.858
(<r²>)^1/2	10.902

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

using model chemistry: B3LYPultrafine/aug-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: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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