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 B3LYP/3-21G

	hartrees
Energy at 0K	-635.478087
Energy at 298.15K	-635.482866
HF Energy	-635.478087
Nuclear repulsion energy	153.141418

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3041	6.16
2	A'	3079	2971	18.53
3	A'	1584	1529	1.55
4	A'	1540	1486	6.31
5	A'	1446	1396	2.31
6	A'	1286	1241	13.76
7	A'	1051	1014	57.17
8	A'	1047	1011	4.49
9	A'	690	666	50.34
10	A'	351	339	1.59
11	A'	225	217	15.50
12	A"	3225	3112	3.89
13	A"	3125	3015	23.71
14	A"	1340	1293	0.24
15	A"	1221	1178	0.58
16	A"	1045	1008	1.33
17	A"	822	793	2.24
18	A"	126	121	11.30

Unscaled Zero Point Vibrational Energy (zpe) 13176.9 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 12714.4 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 B3LYP/3-21G

A	B	C
0.96620	0.07556	0.07202

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.644	0.000
C2	1.045	-0.461	0.000
Cl3	-1.711	-0.178	0.000
F4	2.317	0.177	0.000
H5	0.045	1.254	0.898
H6	0.045	1.254	-0.898
H7	0.937	-1.084	0.892
H8	0.937	-1.084	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5211	1.8987	2.3640	1.0870	1.0870	2.1589	2.1589
C2	1.5211		2.7707	1.4238	2.1797	2.1797	1.0933	1.0933
Cl3	1.8987	2.7707		4.0444	2.4380	2.4380	2.9379	2.9379
F4	2.3640	1.4238	4.0444		2.6707	2.6707	2.0716	2.0716
H5	1.0870	2.1797	2.4380	2.6707		1.7967	2.5030	3.0775
H6	1.0870	2.1797	2.4380	2.6707	1.7967		3.0775	2.5030
H7	2.1589	1.0933	2.9379	2.0716	2.5030	3.0775		1.7844
H8	2.1589	1.0933	2.9379	2.0716	3.0775	2.5030	1.7844

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	106.742	C1	C2	H7	110.262
C1	C2	H8	110.262	C2	C1	Cl3	107.719
C2	C1	H5	112.321	C2	C1	H6	112.321
Cl3	C1	H5	106.279	Cl3	C1	H6	106.279
F4	C2	H7	110.082	F4	C2	H8	110.082
H5	C1	H6	111.471	H7	C2	H8	109.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.567
2	C	-0.052
3	Cl	-0.055
4	F	-0.290
5	H	0.269
6	H	0.269
7	H	0.213
8	H	0.213

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

	x	y	z	Total
	0.699	0.231	0.000	0.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.706	-1.413	0.000
y	-1.413	-28.867	0.000
z	0.000	0.000	-29.536

Traceless
	x	y	z
x	-9.505	-1.413	0.000
y	-1.413	5.254	0.000
z	0.000	0.000	4.251

Polar
3z²-r²	8.501
x²-y²	-9.839
xy	-1.413
xz	0.000
yz	0.000

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

	x	y	z
x	5.946	0.798	0.000
y	0.798	3.703	0.000
z	0.000	0.000	3.222

<r²> (average value of r²) Å²

<r²>	139.943
(<r²>)^1/2	11.830

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-635.477519
Energy at 298.15K	-635.482404
HF Energy	-635.477519
Nuclear repulsion energy	157.778506

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3105	2.14
2	A	3145	3035	7.54
3	A	3099	2990	19.85
4	A	3030	2924	25.21
5	A	1564	1509	2.45
6	A	1515	1462	10.10
7	A	1459	1407	11.19
8	A	1350	1303	25.25
9	A	1271	1226	2.75
10	A	1230	1187	1.62
11	A	1100	1061	30.37
12	A	1055	1018	18.36
13	A	962	928	7.54
14	A	856	826	2.83
15	A	614	593	31.52
16	A	445	429	15.16
17	A	277	268	1.31
18	A	114	110	2.06

Unscaled Zero Point Vibrational Energy (zpe) 13152.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 12690.8 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 B3LYP/3-21G

A	B	C
0.41469	0.10780	0.09281

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	0.910	-0.303
C2	1.235	0.413	0.367
Cl3	-1.457	-0.283	0.065
F4	1.633	-0.818	-0.205
H5	-0.340	1.878	0.083
H6	0.067	0.916	-1.387
H7	2.024	1.163	0.215
H8	1.068	0.289	1.442

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5120	1.9005	2.3974	1.0879	1.0874	2.1283	2.1504
C2	1.5120		2.7974	1.4145	2.1702	2.1667	1.0992	1.0940
Cl3	1.9005	2.7974		3.1478	2.4326	2.4227	3.7725	2.9324
F4	2.3974	1.4145	3.1478		3.3533	2.6184	2.0627	2.0632
H5	1.0879	2.1702	2.4326	3.3533		1.8027	2.4732	2.5203
H6	1.0874	2.1667	2.4227	2.6184	1.8027		2.5403	3.0647
H7	2.1283	1.0992	3.7725	2.0627	2.4732	2.5403		1.7840
H8	2.1504	1.0940	2.9324	2.0632	2.5203	3.0647	1.7840

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	109.964	C1	C2	H7	108.145
C1	C2	H8	110.180	C2	C1	Cl3	109.594
C2	C1	H5	112.145	C2	C1	H6	111.890
Cl3	C1	H5	105.748	Cl3	C1	H6	105.079
F4	C2	H7	109.644	F4	C2	H8	110.014
H5	C1	H6	111.932	H7	C2	H8	108.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.568
2	C	-0.048
3	Cl	-0.044
4	F	-0.286
5	H	0.253
6	H	0.272
7	H	0.203
8	H	0.216

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

	x	y	z	Total
	1.450	3.000	0.255	3.342
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.587	2.174	1.072
y	2.174	-29.444	-0.421
z	1.072	-0.421	-29.340

Traceless
	x	y	z
x	-4.195	2.174	1.072
y	2.174	2.020	-0.421
z	1.072	-0.421	2.175

Polar
3z²-r²	4.350
x²-y²	-4.143
xy	2.174
xz	1.072
yz	-0.421

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

	x	y	z
x	5.326	1.169	-0.196
y	1.169	4.248	-0.154
z	-0.196	-0.154	3.351

<r²> (average value of r²) Å²

<r²>	118.899
(<r²>)^1/2	10.904

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

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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