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 mPW1PW91/6-311G*

	hartrees
Energy at 0K	-638.688265
Energy at 298.15K	-638.693165
HF Energy	-638.688265
Nuclear repulsion energy	157.304506

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	2983	21.86
2	A'	3091	2950	22.36
3	A'	1536	1466	2.09
4	A'	1509	1440	5.36
5	A'	1444	1378	4.31
6	A'	1312	1252	13.90
7	A'	1096	1046	25.30
8	A'	1082	1032	103.45
9	A'	790	754	48.93
10	A'	387	369	2.63
11	A'	241	230	12.10
12	A"	3193	3047	15.03
13	A"	3146	3002	19.20
14	A"	1323	1263	0.28
15	A"	1241	1184	0.80
16	A"	1086	1037	4.91
17	A"	804	767	1.18
18	A"	133	127	10.07

Unscaled Zero Point Vibrational Energy (zpe) 13269.1 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 12664.0 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 mPW1PW91/6-311G*

A	B	C
1.01302	0.07986	0.07616

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	0.000
C2	0.993	-0.530	0.000
Cl3	-1.666	-0.044	0.000
F4	2.264	0.013	0.000
H5	0.115	1.227	0.888
H6	0.115	1.227	-0.888
H7	0.880	-1.150	0.891
H8	0.880	-1.150	-0.891

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5103	1.7889	2.3407	1.0878	1.0878	2.1590	2.1590
C2	1.5103		2.7025	1.3821	2.1549	2.1549	1.0915	1.0915
Cl3	1.7889	2.7025		3.9299	2.3605	2.3605	2.9156	2.9156
F4	2.3407	1.3821	3.9299		2.6228	2.6228	2.0149	2.0149
H5	1.0878	2.1549	2.3605	2.6228		1.7757	2.4966	3.0657
H6	1.0878	2.1549	2.3605	2.6228	1.7757		3.0657	2.4966
H7	2.1590	1.0915	2.9156	2.0149	2.4966	3.0657		1.7825
H8	2.1590	1.0915	2.9156	2.0149	3.0657	2.4966	1.7825

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	107.968	C1	C2	H7	111.134
C1	C2	H8	111.134	C2	C1	Cl3	109.707
C2	C1	H5	111.028	C2	C1	H6	111.028
Cl3	C1	H5	107.780	Cl3	C1	H6	107.780
F4	C2	H7	108.518	F4	C2	H8	108.518
H5	C1	H6	109.407	H7	C2	H8	109.483

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.563
2	C	-0.095
3	Cl	-0.082
4	F	-0.268
5	H	0.281
6	H	0.281
7	H	0.223
8	H	0.223

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

	x	y	z	Total
	0.240	0.040	0.000	0.244
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.936	-0.580	0.000
y	-0.580	-29.096	0.000
z	0.000	0.000	-29.638

Traceless
	x	y	z
x	-8.569	-0.580	0.000
y	-0.580	4.690	0.000
z	0.000	0.000	3.878

Polar
3z²-r²	7.756
x²-y²	-8.839
xy	-0.580
xz	0.000
yz	0.000

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

	x	y	z
x	6.254	0.401	0.000
y	0.401	4.322	0.000
z	0.000	0.000	3.811

<r²> (average value of r²) Å²

<r²>	133.663
(<r²>)^1/2	11.561

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-638.687692
Energy at 298.15K	-638.692701
HF Energy	-638.687692
Nuclear repulsion energy	161.142490

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3035	9.59
2	A	3130	2988	32.33
3	A	3114	2972	12.73
4	A	3065	2925	31.87
5	A	1519	1449	3.58
6	A	1480	1412	11.95
7	A	1448	1382	13.19
8	A	1361	1299	33.90
9	A	1300	1241	0.54
10	A	1245	1188	1.94
11	A	1131	1080	69.21
12	A	1084	1035	31.23
13	A	989	944	7.63
14	A	868	828	9.00
15	A	692	661	33.60
16	A	469	448	12.82
17	A	289	276	1.08
18	A	134	128	2.19

Unscaled Zero Point Vibrational Energy (zpe) 13247.9 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 12643.8 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 mPW1PW91/6-311G*

A	B	C
0.46025	0.10841	0.09516

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	0.835	-0.294
C2	1.200	0.409	0.361
Cl3	-1.437	-0.283	0.064
F4	1.675	-0.753	-0.202
H5	-0.378	1.821	0.064
H6	0.029	0.863	-1.376
H7	1.950	1.192	0.208
H8	1.064	0.242	1.432

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5031	1.7908	2.3713	1.0895	1.0884	2.1255	2.1558
C2	1.5031		2.7421	1.3756	2.1384	2.1436	1.0952	1.0920
Cl3	1.7908	2.7421		3.1582	2.3553	2.3527	3.6970	2.8986
F4	2.3713	1.3756	3.1582		3.3030	2.5879	2.0063	2.0082
H5	1.0895	2.1384	2.3553	3.3030		1.7768	2.4162	2.5385
H6	1.0884	2.1436	2.3527	2.5879	1.7768		2.5116	3.0562
H7	2.1255	1.0952	3.6970	2.0063	2.4162	2.5116		1.7845
H8	2.1558	1.0920	2.8986	2.0082	2.5385	3.0562	1.7845

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	110.844	C1	C2	H7	108.765
C1	C2	H8	111.365	C2	C1	Cl3	112.416
C2	C1	H5	110.119	C2	C1	H6	110.597
Cl3	C1	H5	107.189	Cl3	C1	H6	107.059
F4	C2	H7	108.046	F4	C2	H8	108.399
H5	C1	H6	109.333	H7	C2	H8	109.354

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.556
2	C	-0.098
3	Cl	-0.077
4	F	-0.258
5	H	0.268
6	H	0.281
7	H	0.211
8	H	0.229

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

	x	y	z	Total
	0.965	2.718	0.312	2.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.585	2.371	0.967
y	2.371	-29.583	-0.481
z	0.967	-0.481	-29.567

Traceless
	x	y	z
x	-4.010	2.371	0.967
y	2.371	1.993	-0.481
z	0.967	-0.481	2.017

Polar
3z²-r²	4.034
x²-y²	-4.002
xy	2.371
xz	0.967
yz	-0.481

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

	x	y	z
x	5.779	0.992	-0.085
y	0.992	4.698	-0.203
z	-0.085	-0.203	4.006

<r²> (average value of r²) Å²

<r²>	116.325
(<r²>)^1/2	10.785

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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