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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.666608
Energy at 298.15K	-638.671479
HF Energy	-638.666608
Nuclear repulsion energy	156.870242

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2992	15.34
2	A'	3093	2964	15.26
3	A'	1493	1430	2.69
4	A'	1472	1410	6.07
5	A'	1396	1338	2.32
6	A'	1260	1208	5.14
7	A'	1099	1054	20.66
8	A'	1053	1009	116.38
9	A'	787	754	43.13
10	A'	386	369	2.50
11	A'	242	232	11.42
12	A"	3198	3065	5.91
13	A"	3156	3024	10.37
14	A"	1287	1234	0.01
15	A"	1204	1154	1.14
16	A"	1050	1006	1.18
17	A"	789	756	0.96
18	A"	124	119	9.79

Unscaled Zero Point Vibrational Energy (zpe) 13104.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12557.7 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.99830	0.07970	0.07596

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	0.983	-0.528	0.000
Cl3	-1.665	-0.045	0.000
F4	2.272	0.004	0.000
H5	0.110	1.238	0.896
H6	0.110	1.238	-0.896
H7	0.871	-1.149	0.897
H8	0.871	-1.149	-0.897

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5120	1.7932	2.3540	1.0936	1.0936	2.1663	2.1663
C2	1.5120		2.6923	1.3937	2.1645	2.1645	1.0967	1.0967
Cl3	1.7932	2.6923		3.9372	2.3663	2.3663	2.9075	2.9075
F4	2.3540	1.3937	3.9372		2.6460	2.6460	2.0237	2.0237
H5	1.0936	2.1645	2.3663	2.6460		1.7914	2.5053	3.0807
H6	1.0936	2.1645	2.3663	2.6460	1.7914		3.0807	2.5053
H7	2.1663	1.0967	2.9075	2.0237	2.5053	3.0807		1.7942
H8	2.1663	1.0967	2.9075	2.0237	3.0807	2.5053	1.7942

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	108.152	C1	C2	H7	111.289
C1	C2	H8	111.289	C2	C1	Cl3	108.788
C2	C1	H5	111.335	C2	C1	H6	111.335
Cl3	C1	H5	107.626	Cl3	C1	H6	107.626
F4	C2	H7	108.111	F4	C2	H8	108.111
H5	C1	H6	109.979	H7	C2	H8	109.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	1.005
3	Cl	-0.077
4	F	-0.447
5	H	-0.022
6	H	-0.022
7	H	-0.175
8	H	-0.175

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

	x	y	z	Total
	0.024	0.076	0.000	0.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.004	-0.707	0.000
y	-0.707	-29.020	0.000
z	0.000	0.000	-29.628

Traceless
	x	y	z
x	-8.680	-0.707	0.000
y	-0.707	4.796	0.000
z	0.000	0.000	3.884

Polar
3z²-r²	7.768
x²-y²	-8.984
xy	-0.707
xz	0.000
yz	0.000

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

	x	y	z
x	7.518	0.247	0.000
y	0.247	5.698	0.000
z	0.000	0.000	5.253

<r²> (average value of r²) Å²

<r²>	133.988
(<r²>)^1/2	11.575

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-638.665891
Energy at 298.15K	-638.670868
HF Energy	-638.665891
Nuclear repulsion energy	160.557144

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3050	3.60
2	A	3138	3007	16.25
3	A	3110	2980	13.12
4	A	3067	2939	25.11
5	A	1473	1411	4.55
6	A	1439	1379	12.35
7	A	1405	1347	6.92
8	A	1314	1260	26.57
9	A	1266	1214	0.44
10	A	1209	1159	5.14
11	A	1119	1073	60.57
12	A	1053	1009	30.11
13	A	977	937	9.97
14	A	851	815	10.00
15	A	692	664	29.37
16	A	463	443	12.65
17	A	285	274	1.08
18	A	126	121	2.08

Unscaled Zero Point Vibrational Energy (zpe) 13086.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12540.3 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.45782	0.10749	0.09451

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.834	-0.299
C2	1.195	0.413	0.366
Cl3	-1.441	-0.285	0.064
F4	1.689	-0.751	-0.203
H5	-0.381	1.825	0.065
H6	0.027	0.860	-1.387
H7	1.951	1.200	0.222
H8	1.052	0.232	1.439

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5043	1.7942	2.3822	1.0954	1.0942	2.1344	2.1631
C2	1.5043		2.7439	1.3869	2.1371	2.1536	1.1004	1.0973
Cl3	1.7942	2.7439		3.1759	2.3607	2.3606	3.7060	2.8932
F4	2.3822	1.3869	3.1759		3.3152	2.5997	2.0145	2.0170
H5	1.0954	2.1371	2.3607	3.3152		1.7904	2.4187	2.5450
H6	1.0942	2.1536	2.3606	2.5997	1.7904		2.5310	3.0709
H7	2.1344	1.1004	3.7060	2.0145	2.4187	2.5310		1.7960
H8	2.1631	1.0973	2.8932	2.0170	2.5450	3.0709	1.7960

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	110.896	C1	C2	H7	109.071
C1	C2	H8	111.542	C2	C1	Cl3	112.284
C2	C1	H5	109.576	C2	C1	H6	110.966
Cl3	C1	H5	107.070	Cl3	C1	H6	107.126
F4	C2	H7	107.619	F4	C2	H8	108.005
H5	C1	H6	109.705	H7	C2	H8	109.620

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	C	0.955
3	Cl	-0.075
4	F	-0.436
5	H	-0.000
6	H	-0.016
7	H	-0.180
8	H	-0.160

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

	x	y	z	Total
	0.815	2.679	0.310	2.817
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.599	2.511	1.105
y	2.511	-29.644	-0.576
z	1.105	-0.576	-29.562

Traceless
	x	y	z
x	-3.997	2.511	1.105
y	2.511	1.937	-0.576
z	1.105	-0.576	2.060

Polar
3z²-r²	4.119
x²-y²	-3.956
xy	2.511
xz	1.105
yz	-0.576

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

	x	y	z
x	7.068	0.632	-0.027
y	0.632	6.027	-0.083
z	-0.027	-0.083	5.453

<r²> (average value of r²) Å²

<r²>	117.025
(<r²>)^1/2	10.818

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/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-)