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 B1B95/6-311G*

	hartrees
Energy at 0K	-638.696974
Energy at 298.15K	-638.701859
HF Energy	-638.696974
Nuclear repulsion energy	157.585735

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2998	21.20
2	A'	3092	2964	22.19
3	A'	1534	1470	1.86
4	A'	1507	1445	5.24
5	A'	1440	1380	4.68
6	A'	1307	1253	13.65
7	A'	1097	1052	31.33
8	A'	1084	1039	98.41
9	A'	787	754	48.52
10	A'	385	369	2.62
11	A'	236	226	12.24
12	A"	3196	3063	14.42
13	A"	3147	3017	19.32
14	A"	1320	1265	0.25
15	A"	1238	1187	0.80
16	A"	1083	1038	4.88
17	A"	801	768	1.08
18	A"	132	126	10.13

Unscaled Zero Point Vibrational Energy (zpe) 13256.0 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 12707.2 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 B1B95/6-311G*

A	B	C
1.01446	0.08021	0.07648

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	0.000
C2	0.989	-0.529	0.000
Cl3	-1.662	-0.044	0.000
F4	2.259	0.013	0.000
H5	0.115	1.226	0.887
H6	0.115	1.226	-0.887
H7	0.876	-1.148	0.890
H8	0.876	-1.148	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5078	1.7856	2.3367	1.0863	1.0863	2.1555	2.1555
C2	1.5078		2.6953	1.3806	2.1515	2.1515	1.0901	1.0901
Cl3	1.7856	2.6953		3.9217	2.3574	2.3574	2.9072	2.9072
F4	2.3367	1.3806	3.9217		2.6182	2.6182	2.0131	2.0131
H5	1.0863	2.1515	2.3574	2.6182		1.7736	2.4924	3.0610
H6	1.0863	2.1515	2.3574	2.6182	1.7736		3.0610	2.4924
H7	2.1555	1.0901	2.9072	2.0131	2.4924	3.0610		1.7804
H8	2.1555	1.0901	2.9072	2.0131	3.0610	2.4924	1.7804

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	107.916	C1	C2	H7	111.111
C1	C2	H8	111.111	C2	C1	Cl3	109.560
C2	C1	H5	111.023	C2	C1	H6	111.023
Cl3	C1	H5	107.844	Cl3	C1	H6	107.844
F4	C2	H7	108.563	F4	C2	H8	108.563
H5	C1	H6	109.441	H7	C2	H8	109.494

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.559
2	C	-0.098
3	Cl	-0.079
4	F	-0.266
5	H	0.279
6	H	0.279
7	H	0.222
8	H	0.222

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

	x	y	z	Total
	0.226	0.041	0.000	0.230
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.909	-0.584	0.000
y	-0.584	-29.083	0.000
z	0.000	0.000	-29.627

Traceless
	x	y	z
x	-8.554	-0.584	0.000
y	-0.584	4.685	0.000
z	0.000	0.000	3.870

Polar
3z²-r²	7.739
x²-y²	-8.826
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	6.252	0.399	0.000
y	0.399	4.340	0.000
z	0.000	0.000	3.827

<r²> (average value of r²) Å²

<r²>	133.182
(<r²>)^1/2	11.540

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-638.696383
Energy at 298.15K	-638.701373
HF Energy	-638.696383
Nuclear repulsion energy	161.567851

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3051	9.39
2	A	3133	3003	33.19
3	A	3117	2988	11.30
4	A	3068	2941	31.77
5	A	1516	1453	3.38
6	A	1477	1416	11.53
7	A	1444	1384	13.51
8	A	1356	1300	33.43
9	A	1296	1243	0.59
10	A	1242	1191	2.08
11	A	1133	1086	70.99
12	A	1082	1038	29.03
13	A	987	946	7.25
14	A	866	831	8.63
15	A	691	662	33.92
16	A	465	446	12.90
17	A	286	274	1.06
18	A	129	124	2.17

Unscaled Zero Point Vibrational Energy (zpe) 13235.1 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 12687.2 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 B1B95/6-311G*

A	B	C
0.45892	0.10958	0.09599

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.838	-0.293
C2	1.197	0.409	0.360
Cl3	-1.430	-0.282	0.064
F4	1.661	-0.755	-0.202
H5	-0.378	1.822	0.065
H6	0.030	0.866	-1.374
H7	1.952	1.186	0.205
H8	1.062	0.245	1.430

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5006	1.7874	2.3645	1.0880	1.0870	2.1243	2.1523
C2	1.5006		2.7327	1.3742	2.1366	2.1401	1.0938	1.0906
Cl3	1.7874	2.7327		3.1383	2.3525	2.3492	3.6892	2.8894
F4	2.3645	1.3742	3.1383		3.2974	2.5814	2.0046	2.0062
H5	1.0880	2.1366	2.3525	3.2974		1.7749	2.4193	2.5344
H6	1.0870	2.1401	2.3492	2.5814	1.7749		2.5078	3.0516
H7	2.1243	1.0938	3.6892	2.0046	2.4193	2.5078		1.7829
H8	2.1523	1.0906	2.8894	2.0062	2.5344	3.0516	1.7829

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	110.594	C1	C2	H7	108.921
C1	C2	H8	111.344	C2	C1	Cl3	112.134
C2	C1	H5	110.236	C2	C1	H6	110.577
Cl3	C1	H5	107.286	Cl3	C1	H6	107.099
F4	C2	H7	108.092	F4	C2	H8	108.415
H5	C1	H6	109.387	H7	C2	H8	109.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.552
2	C	-0.102
3	Cl	-0.074
4	F	-0.255
5	H	0.266
6	H	0.279
7	H	0.210
8	H	0.228

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

	x	y	z	Total
	0.965	2.725	0.314	2.908
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.502	2.369	0.967
y	2.369	-29.577	-0.482
z	0.967	-0.482	-29.558

Traceless
	x	y	z
x	-3.935	2.369	0.967
y	2.369	1.953	-0.482
z	0.967	-0.482	1.982

Polar
3z²-r²	3.963
x²-y²	-3.926
xy	2.369
xz	0.967
yz	-0.482

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

	x	y	z
x	5.780	0.995	-0.083
y	0.995	4.712	-0.206
z	-0.083	-0.206	4.023

<r²> (average value of r²) Å²

<r²>	115.555
(<r²>)^1/2	10.750

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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