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/cc-pVDZ

	hartrees
Energy at 0K	-638.679127
Energy at 298.15K	-638.683972
HF Energy	-638.679127
Nuclear repulsion energy	155.941162

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2997	15.58
2	A'	3047	2956	22.10
3	A'	1490	1445	0.71
4	A'	1472	1427	3.96
5	A'	1403	1361	5.00
6	A'	1257	1220	12.99
7	A'	1076	1043	17.48
8	A'	1056	1024	100.48
9	A'	758	735	46.66
10	A'	377	365	2.08
11	A'	239	231	11.08
12	A"	3158	3063	10.37
13	A"	3101	3008	21.18
14	A"	1285	1247	0.01
15	A"	1199	1163	1.41
16	A"	1039	1008	2.19
17	A"	797	773	0.88
18	A"	128	124	9.02

Unscaled Zero Point Vibrational Energy (zpe) 12985.2 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 12595.6 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/cc-pVDZ

A	B	C
0.99714	0.07847	0.07485

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	0.000
C2	1.007	-0.524	0.000
Cl3	-1.681	-0.059	0.000
F4	2.282	0.033	0.000
H5	0.107	1.238	0.897
H6	0.107	1.238	-0.897
H7	0.892	-1.152	0.899
H8	0.892	-1.152	-0.899

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5186	1.8102	2.3546	1.0982	1.0982	2.1722	2.1722
C2	1.5186		2.7276	1.3918	2.1721	2.1721	1.1024	1.1024
Cl3	1.8102	2.7276		3.9641	2.3839	2.3839	2.9362	2.9362
F4	2.3546	1.3918	3.9641		2.6431	2.6431	2.0362	2.0362
H5	1.0982	2.1721	2.3839	2.6431		1.7935	2.5156	3.0905
H6	1.0982	2.1721	2.3839	2.6431	1.7935		3.0905	2.5156
H7	2.1722	1.1024	2.9362	2.0362	2.5156	3.0905		1.7971
H8	2.1722	1.1024	2.9362	2.0362	3.0905	2.5156	1.7971

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	107.922	C1	C2	H7	110.945
C1	C2	H8	110.945	C2	C1	Cl3	109.737
C2	C1	H5	111.185	C2	C1	H6	111.185
Cl3	C1	H5	107.562	Cl3	C1	H6	107.562
F4	C2	H7	108.892	F4	C2	H8	108.892
H5	C1	H6	109.476	H7	C2	H8	109.190

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.079
2	C	0.248
3	Cl	-0.140
4	F	-0.245
5	H	0.076
6	H	0.076
7	H	0.031
8	H	0.031

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

	x	y	z	Total
	0.194	0.066	0.000	0.205
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.965	-0.584	0.000
y	-0.584	-28.799	0.000
z	0.000	0.000	-29.395

Traceless
	x	y	z
x	-7.868	-0.584	0.000
y	-0.584	4.382	0.000
z	0.000	0.000	3.486

Polar
3z²-r²	6.973
x²-y²	-8.166
xy	-0.584
xz	0.000
yz	0.000

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

	x	y	z
x	6.129	0.380	0.000
y	0.380	4.353	0.000
z	0.000	0.000	3.895

<r²> (average value of r²) Å²

<r²>	135.326
(<r²>)^1/2	11.633

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-638.678355
Energy at 298.15K	-638.683305
HF Energy	-638.678355
Nuclear repulsion energy	159.778610

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3052	6.76
2	A	3086	2993	32.76
3	A	3077	2984	6.67
4	A	3017	2926	30.98
5	A	1468	1424	2.81
6	A	1438	1394	10.26
7	A	1412	1369	14.21
8	A	1313	1274	32.08
9	A	1257	1219	0.97
10	A	1203	1167	4.53
11	A	1108	1074	63.17
12	A	1047	1016	23.18
13	A	965	936	7.13
14	A	850	824	9.19
15	A	665	645	31.98
16	A	461	447	12.67
17	A	284	276	1.02
18	A	128	125	1.84

Unscaled Zero Point Vibrational Energy (zpe) 12961.3 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 12572.4 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.45095	0.10684	0.09364

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.078	0.845	-0.295
C2	1.212	0.411	0.361
Cl3	-1.450	-0.284	0.064
F4	1.682	-0.764	-0.202
H5	-0.375	1.839	0.071
H6	0.031	0.874	-1.388
H7	1.970	1.201	0.205
H8	1.073	0.253	1.444

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5115	1.8125	2.3871	1.0995	1.0987	2.1382	2.1684
C2	1.5115		2.7666	1.3850	2.1543	2.1609	1.1064	1.1029
Cl3	1.8125	2.7666		3.1798	2.3793	2.3759	3.7307	2.9250
F4	2.3871	1.3850	3.1798		3.3286	2.6109	2.0274	2.0287
H5	1.0995	2.1543	2.3793	3.3286		1.7956	2.4333	2.5485
H6	1.0987	2.1609	2.3759	2.6109	1.7956		2.5305	3.0810
H7	2.1382	1.1064	3.7307	2.0274	2.4333	2.5305		1.7994
H8	2.1684	1.1029	2.9250	2.0287	2.5485	3.0810	1.7994

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	110.926	C1	C2	H7	108.534
C1	C2	H8	111.111	C2	C1	Cl3	112.357
C2	C1	H5	110.192	C2	C1	H6	110.771
Cl3	C1	H5	107.024	Cl3	C1	H6	106.819
F4	C2	H7	108.412	F4	C2	H8	108.729
H5	C1	H6	109.538	H7	C2	H8	109.071

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.080
2	C	0.253
3	Cl	-0.134
4	F	-0.237
5	H	0.066
6	H	0.078
7	H	0.022
8	H	0.032

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

	x	y	z	Total
	0.875	2.514	0.270	2.676
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.957	2.221	0.912
y	2.221	-29.258	-0.418
z	0.912	-0.418	-29.273

Traceless
	x	y	z
x	-3.691	2.221	0.912
y	2.221	1.856	-0.418
z	0.912	-0.418	1.835

Polar
3z²-r²	3.669
x²-y²	-3.698
xy	2.221
xz	0.912
yz	-0.418

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

	x	y	z
x	5.736	0.906	-0.069
y	0.906	4.705	-0.177
z	-0.069	-0.177	4.066

<r²> (average value of r²) Å²

<r²>	117.644
(<r²>)^1/2	10.846

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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