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/TZVP

	hartrees
Energy at 0K	-638.713123
Energy at 298.15K	-638.718014
HF Energy	-638.713123
Nuclear repulsion energy	157.166356

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2980	15.33
2	A'	3084	2943	17.77
3	A'	1520	1450	2.61
4	A'	1499	1430	5.04
5	A'	1431	1365	3.78
6	A'	1298	1238	10.75
7	A'	1092	1041	27.78
8	A'	1068	1019	108.14
9	A'	789	753	44.26
10	A'	387	369	2.73
11	A'	241	230	12.53
12	A"	3192	3045	7.11
13	A"	3140	2995	14.06
14	A"	1310	1250	0.01
15	A"	1229	1173	1.07
16	A"	1068	1019	1.87
17	A"	802	765	0.73
18	A"	127	121	10.55

Unscaled Zero Point Vibrational Energy (zpe) 13200.5 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 12593.3 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/TZVP

A	B	C
1.00878	0.07976	0.07604

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	0.989	-0.523	0.000
Cl3	-1.666	-0.048	0.000
F4	2.268	0.007	0.000
H5	0.109	1.234	0.889
H6	0.109	1.234	-0.889
H7	0.872	-1.142	0.891
H8	0.872	-1.142	-0.891

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5099	1.7939	2.3491	1.0868	1.0868	2.1563	2.1563
C2	1.5099		2.6969	1.3847	2.1562	2.1562	1.0909	1.0909
Cl3	1.7939	2.6969		3.9344	2.3632	2.3632	2.9030	2.9030
F4	2.3491	1.3847	3.9344		2.6372	2.6372	2.0159	2.0159
H5	1.0868	2.1562	2.3632	2.6372		1.7777	2.4948	3.0644
H6	1.0868	2.1562	2.3632	2.6372	1.7777		3.0644	2.4948
H7	2.1563	1.0909	2.9030	2.0159	2.4948	3.0644		1.7811
H8	2.1563	1.0909	2.9030	2.0159	3.0644	2.4948	1.7811

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	108.424	C1	C2	H7	110.990
C1	C2	H8	110.990	C2	C1	Cl3	109.130
C2	C1	H5	111.228	C2	C1	H6	111.228
Cl3	C1	H5	107.695	Cl3	C1	H6	107.695
F4	C2	H7	108.457	F4	C2	H8	108.457
H5	C1	H6	109.733	H7	C2	H8	109.446

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	C	0.002
3	Cl	-0.132
4	F	-0.235
5	H	0.164
6	H	0.164
7	H	0.122
8	H	0.122

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

	x	y	z	Total
	0.007	0.067	0.000	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.077	-0.680	0.000
y	-0.680	-28.839	0.000
z	0.000	0.000	-29.459

Traceless
	x	y	z
x	-8.927	-0.680	0.000
y	-0.680	4.929	0.000
z	0.000	0.000	3.998

Polar
3z²-r²	7.997
x²-y²	-9.237
xy	-0.680
xz	0.000
yz	0.000

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

	x	y	z
x	6.466	0.355	0.000
y	0.355	4.643	0.000
z	0.000	0.000	4.272

<r²> (average value of r²) Å²

<r²>	133.741
(<r²>)^1/2	11.565

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-638.712426
Energy at 298.15K	-638.717431
HF Energy	-638.712426
Nuclear repulsion energy	160.811644

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3032	4.71
2	A	3124	2980	23.92
3	A	3111	2968	7.08
4	A	3057	2917	26.03
5	A	1501	1432	5.16
6	A	1467	1399	11.64
7	A	1436	1370	11.63
8	A	1346	1284	30.62
9	A	1289	1230	0.76
10	A	1230	1173	3.89
11	A	1123	1071	69.41
12	A	1069	1020	28.86
13	A	984	939	7.90
14	A	861	822	10.59
15	A	691	659	31.51
16	A	469	447	13.19
17	A	288	275	1.03
18	A	132	126	2.36

Unscaled Zero Point Vibrational Energy (zpe) 13177.4 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 12571.2 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 mPW1PW91/TZVP

A	B	C
0.46172	0.10738	0.09446

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	0.833	-0.296
C2	1.198	0.408	0.363
Cl3	-1.443	-0.283	0.063
F4	1.689	-0.749	-0.202
H5	-0.372	1.817	0.068
H6	0.029	0.865	-1.377
H7	1.943	1.197	0.220
H8	1.055	0.236	1.431

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5018	1.7953	2.3778	1.0887	1.0875	2.1230	2.1526
C2	1.5018		2.7464	1.3782	2.1302	2.1449	1.0948	1.0914
Cl3	1.7953	2.7464		3.1782	2.3582	2.3579	3.6993	2.8948
F4	2.3778	1.3782	3.1782		3.3030	2.5965	2.0074	2.0095
H5	1.0887	2.1302	2.3582	3.3030		1.7765	2.4020	2.5292
H6	1.0875	2.1449	2.3579	2.5965	1.7765		2.5150	3.0548
H7	2.1230	1.0948	3.6993	2.0074	2.4020	2.5150		1.7832
H8	2.1526	1.0914	2.8948	2.0095	2.5292	3.0548	1.7832

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	111.231	C1	C2	H7	108.675
C1	C2	H8	111.224	C2	C1	Cl3	112.504
C2	C1	H5	109.606	C2	C1	H6	110.844
Cl3	C1	H5	107.149	Cl3	C1	H6	107.184
F4	C2	H7	107.978	F4	C2	H8	108.356
H5	C1	H6	109.435	H7	C2	H8	109.308

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.199
2	C	0.002
3	Cl	-0.129
4	F	-0.224
5	H	0.150
6	H	0.163
7	H	0.113
8	H	0.125

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

	x	y	z	Total
	0.810	2.767	0.326	2.902
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.516	2.522	1.096
y	2.522	-29.473	-0.552
z	1.096	-0.552	-29.372

Traceless
	x	y	z
x	-4.094	2.522	1.096
y	2.522	1.971	-0.552
z	1.096	-0.552	2.123

Polar
3z²-r²	4.245
x²-y²	-4.043
xy	2.522
xz	1.096
yz	-0.552

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

	x	y	z
x	6.022	0.832	-0.083
y	0.832	5.046	-0.130
z	-0.083	-0.130	4.419

<r²> (average value of r²) Å²

<r²>	116.863
(<r²>)^1/2	10.810

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

using model chemistry: mPW1PW91/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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