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/3-21G

	hartrees
Energy at 0K	-635.478095
Energy at 298.15K	-635.482876
HF Energy	-635.478095
Nuclear repulsion energy	153.134724

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3040	6.18
2	A'	3079	2971	18.50
3	A'	1585	1529	1.57
4	A'	1540	1486	6.33
5	A'	1449	1398	2.33
6	A'	1286	1241	13.76
7	A'	1051	1014	57.19
8	A'	1048	1011	4.43
9	A'	690	666	50.37
10	A'	351	339	1.61
11	A'	225	217	15.50
12	A"	3225	3112	3.87
13	A"	3125	3015	23.69
14	A"	1342	1295	0.24
15	A"	1222	1179	0.58
16	A"	1044	1008	1.32
17	A"	823	794	2.25
18	A"	127	122	11.31

Unscaled Zero Point Vibrational Energy (zpe) 13181.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 12719.0 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 B3LYPultrafine/3-21G

A	B	C
0.96639	0.07555	0.07201

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

Geometric Data calculated at B3LYPultrafine/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	-0.179	0.000
F4	2.318	0.178	0.000
H5	0.045	1.254	0.898
H6	0.045	1.254	-0.898
H7	0.938	-1.084	0.892
H8	0.938	-1.084	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5211	1.8987	2.3639	1.0870	1.0870	2.1589	2.1589
C2	1.5211		2.7711	1.4238	2.1796	2.1796	1.0933	1.0933
Cl3	1.8987	2.7711		4.0447	2.4381	2.4381	2.9385	2.9385
F4	2.3639	1.4238	4.0447		2.6703	2.6703	2.0717	2.0717
H5	1.0870	2.1796	2.4381	2.6703		1.7967	2.5029	3.0774
H6	1.0870	2.1796	2.4381	2.6703	1.7967		3.0774	2.5029
H7	2.1589	1.0933	2.9385	2.0717	2.5029	3.0774		1.7843
H8	2.1589	1.0933	2.9385	2.0717	3.0774	2.5029	1.7843

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	106.733	C1	C2	H7	110.264
C1	C2	H8	110.264	C2	C1	Cl3	107.743
C2	C1	H5	112.306	C2	C1	H6	112.306
Cl3	C1	H5	106.282	Cl3	C1	H6	106.282
F4	C2	H7	110.088	F4	C2	H8	110.088
H5	C1	H6	111.474	H7	C2	H8	109.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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
	0.700	0.230	0.000	0.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.705	-1.415	0.000
y	-1.415	-28.868	0.000
z	0.000	0.000	-29.536

Traceless
	x	y	z
x	-9.503	-1.415	0.000
y	-1.415	5.252	0.000
z	0.000	0.000	4.250

Polar
3z²-r²	8.501
x²-y²	-9.837
xy	-1.415
xz	0.000
yz	0.000

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

	x	y	z
x	5.947	0.798	0.000
y	0.798	3.703	0.000
z	0.000	0.000	3.221

<r²> (average value of r²) Å²

<r²>	139.960
(<r²>)^1/2	11.830

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-635.477520
Energy at 298.15K	-635.482410
HF Energy	-635.477520
Nuclear repulsion energy	157.741922

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3105	2.12
2	A	3145	3035	7.53
3	A	3099	2990	19.77
4	A	3030	2923	25.21
5	A	1563	1509	2.47
6	A	1515	1462	10.16
7	A	1459	1407	11.18
8	A	1350	1303	25.35
9	A	1272	1228	2.72
10	A	1231	1188	1.59
11	A	1100	1061	30.64
12	A	1055	1018	18.16
13	A	962	928	7.54
14	A	856	826	2.83
15	A	614	592	31.61
16	A	445	429	15.12
17	A	278	269	1.34
18	A	116	112	2.06

Unscaled Zero Point Vibrational Energy (zpe) 13154.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 12692.3 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/3-21G

A	B	C
0.41533	0.10759	0.09271

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	0.909	-0.304
C2	1.235	0.412	0.368
Cl3	-1.459	-0.283	0.065
F4	1.636	-0.817	-0.205
H5	-0.340	1.877	0.080
H6	0.068	0.913	-1.387
H7	2.022	1.164	0.218
H8	1.065	0.287	1.442

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5120	1.9007	2.3975	1.0879	1.0874	2.1282	2.1503
C2	1.5120		2.7982	1.4145	2.1700	2.1665	1.0992	1.0940
Cl3	1.9007	2.7982		3.1516	2.4325	2.4229	3.7729	2.9311
F4	2.3975	1.4145	3.1516		3.3531	2.6167	2.0626	2.0633
H5	1.0879	2.1700	2.4325	3.3531		1.8027	2.4715	2.5214
H6	1.0874	2.1665	2.4229	2.6167	1.8027		2.5415	3.0643
H7	2.1282	1.0992	3.7729	2.0626	2.4715	2.5415		1.7840
H8	2.1503	1.0940	2.9311	2.0633	2.5214	3.0643	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	109.969	C1	C2	H7	108.138
C1	C2	H8	110.177	C2	C1	Cl3	109.631
C2	C1	H5	112.131	C2	C1	H6	111.878
Cl3	C1	H5	105.729	Cl3	C1	H6	105.081
F4	C2	H7	109.639	F4	C2	H8	110.019
H5	C1	H6	111.940	H7	C2	H8	108.864

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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
	1.448	2.997	0.256	3.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.605	2.173	1.075
y	2.173	-29.445	-0.421
z	1.075	-0.421	-29.338

Traceless
	x	y	z
x	-4.214	2.173	1.075
y	2.173	2.027	-0.421
z	1.075	-0.421	2.187

Polar
3z²-r²	4.373
x²-y²	-4.161
xy	2.173
xz	1.075
yz	-0.421

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

	x	y	z
x	5.329	1.168	-0.196
y	1.168	4.246	-0.154
z	-0.196	-0.154	3.351

<r²> (average value of r²) Å²

<r²>	118.999
(<r²>)^1/2	10.909

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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