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/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.386947
Energy at 298.15K	-638.391807
HF Energy	-638.175286
Nuclear repulsion energy	155.940310

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3123	15.23
2	A'	3100	3100	13.84
3	A'	1503	1503	2.04
4	A'	1482	1482	5.12
5	A'	1398	1398	2.34
6	A'	1265	1265	8.10
7	A'	1094	1094	13.43
8	A'	1016	1016	119.79
9	A'	765	765	45.74
10	A'	380	380	2.50
11	A'	243	243	11.90
12	A"	3198	3198	6.49
13	A"	3163	3163	9.02
14	A"	1291	1291	0.00
15	A"	1204	1204	1.16
16	A"	1053	1053	1.26
17	A"	794	794	0.63
18	A"	126	126	10.26

Unscaled Zero Point Vibrational Energy (zpe) 13098.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13098.1 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/aug-cc-pVDZ

A	B	C
0.98900	0.07872	0.07503

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

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.624	0.000
C2	0.989	-0.526	0.000
Cl3	-1.676	-0.058	0.000
F4	2.286	0.022	0.000
H5	0.105	1.240	0.898
H6	0.105	1.240	-0.898
H7	0.885	-1.145	0.899
H8	0.885	-1.145	-0.899

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5166	1.8092	2.3640	1.0940	1.0940	2.1730	2.1730
C2	1.5166		2.7056	1.4082	2.1696	2.1696	1.0967	1.0967
Cl3	1.8092	2.7056		3.9628	2.3793	2.3793	2.9242	2.9242
F4	2.3640	1.4082	3.9628		2.6549	2.6549	2.0330	2.0330
H5	1.0940	2.1696	2.3793	2.6549		1.7957	2.5098	3.0869
H6	1.0940	2.1696	2.3793	2.6549	1.7957		3.0869	2.5098
H7	2.1730	1.0967	2.9242	2.0330	2.5098	3.0869		1.7986
H8	2.1730	1.0967	2.9242	2.0330	3.0869	2.5098	1.7986

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	107.792	C1	C2	H7	111.495
C1	C2	H8	111.495	C2	C1	Cl3	108.565
C2	C1	H5	111.389	C2	C1	H6	111.389
Cl3	C1	H5	107.510	Cl3	C1	H6	107.510
F4	C2	H7	107.863	F4	C2	H8	107.863
H5	C1	H6	110.306	H7	C2	H8	110.165

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.104
2	C	1.128
3	Cl	-0.083
4	F	-0.468
5	H	-0.104
6	H	-0.104
7	H	-0.237
8	H	-0.237

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

	x	y	z	Total
	-0.028	0.052	0.000	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.739	-0.804	0.000
y	-0.804	-29.450	0.000
z	0.000	0.000	-30.045

Traceless
	x	y	z
x	-8.991	-0.804	0.000
y	-0.804	4.942	0.000
z	0.000	0.000	4.049

Polar
3z²-r²	8.099
x²-y²	-9.289
xy	-0.804
xz	0.000
yz	0.000

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

	x	y	z
x	7.646	0.292	0.000
y	0.292	5.736	0.000
z	0.000	0.000	5.283

<r²> (average value of r²) Å²

<r²>	135.677
(<r²>)^1/2	11.648

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.385992
Energy at 298.15K	-638.390956
HF Energy	-638.174276
Nuclear repulsion energy	159.760246

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3180	4.04
2	A	3146	3146	14.07
3	A	3108	3108	15.40
4	A	3073	3073	23.52
5	A	1483	1483	3.28
6	A	1450	1450	10.11
7	A	1405	1405	7.62
8	A	1318	1318	28.78
9	A	1263	1263	0.24
10	A	1207	1207	2.82
11	A	1102	1102	38.85
12	A	1043	1043	45.03
13	A	973	973	11.27
14	A	846	846	14.11
15	A	676	676	30.00
16	A	461	461	13.40
17	A	285	285	1.06
18	A	127	127	2.19

Unscaled Zero Point Vibrational Energy (zpe) 13073.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13073.2 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 B2PLYP/aug-cc-pVDZ

A	B	C
0.44947	0.10693	0.09383

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

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.844	-0.303
C2	1.200	0.420	0.371
Cl3	-1.446	-0.286	0.065
F4	1.689	-0.760	-0.205
H5	-0.381	1.834	0.059
H6	0.034	0.861	-1.392
H7	1.964	1.197	0.224
H8	1.054	0.232	1.442

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5095	1.8085	2.3920	1.0961	1.0948	2.1430	2.1707
C2	1.5095		2.7554	1.4015	2.1442	2.1590	1.1003	1.0972
Cl3	1.8085	2.7554		3.1826	2.3727	2.3726	3.7223	2.9009
F4	2.3920	1.4015	3.1826		3.3299	2.6034	2.0231	2.0256
H5	1.0961	2.1442	2.3727	3.3299		1.7951	2.4357	2.5573
H6	1.0948	2.1590	2.3726	2.6034	1.7951		2.5395	3.0768
H7	2.1430	1.1003	3.7223	2.0231	2.4357	2.5395		1.8011
H8	2.1707	1.0972	2.9009	2.0256	2.5573	3.0768	1.8011

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	110.457	C1	C2	H7	109.389
C1	C2	H8	111.785	C2	C1	Cl3	111.970
C2	C1	H5	109.734	C2	C1	H6	110.989
Cl3	C1	H5	106.974	Cl3	C1	H6	107.028
F4	C2	H7	107.314	F4	C2	H8	107.697
H5	C1	H6	110.035	H7	C2	H8	110.088

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.095
2	C	1.095
3	Cl	-0.079
4	F	-0.457
5	H	-0.080
6	H	-0.098
7	H	-0.249
8	H	-0.227

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

	x	y	z	Total
	0.803	2.744	0.333	2.878
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.111	2.617	1.138
y	2.617	-30.099	-0.580
z	1.138	-0.580	-29.983

Traceless
	x	y	z
x	-4.071	2.617	1.138
y	2.617	1.948	-0.580
z	1.138	-0.580	2.123

Polar
3z²-r²	4.246
x²-y²	-4.012
xy	2.617
xz	1.138
yz	-0.580

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

	x	y	z
x	7.123	0.645	-0.045
y	0.645	6.100	-0.082
z	-0.045	-0.082	5.487

<r²> (average value of r²) Å²

<r²>	118.052
(<r²>)^1/2	10.865

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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: B2PLYP/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-)