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	-638.693794
Energy at 298.15K	-638.698690
HF Energy	-638.693794
Nuclear repulsion energy	157.262880

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'	3121	2986	17.55
2	A'	3082	2948	19.40
3	A'	1518	1452	1.89
4	A'	1495	1430	4.91
5	A'	1431	1369	3.96
6	A'	1298	1242	12.39
7	A'	1093	1046	30.41
8	A'	1080	1033	96.77
9	A'	789	755	48.17
10	A'	386	369	2.55
11	A'	240	230	12.09
12	A"	3188	3050	10.11
13	A"	3138	3002	16.56
14	A"	1310	1253	0.32
15	A"	1228	1175	1.01
16	A"	1072	1026	4.31
17	A"	801	767	1.28
18	A"	130	124	9.95

Unscaled Zero Point Vibrational Energy (zpe) 13200.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12628.6 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 mPW1PW91/6-311G**

A	B	C
1.01259	0.07981	0.07612

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	0.608	0.000
C2	0.993	-0.531	0.000
Cl3	-1.666	-0.043	0.000
F4	2.265	0.014	0.000
H5	0.114	1.225	0.889
H6	0.114	1.225	-0.889
H7	0.878	-1.150	0.892
H8	0.878	-1.150	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5112	1.7890	2.3414	1.0878	1.0878	2.1583	2.1583
C2	1.5112		2.7034	1.3830	2.1554	2.1554	1.0917	1.0917
Cl3	1.7890	2.7034		3.9310	2.3592	2.3592	2.9142	2.9142
F4	2.3414	1.3830	3.9310		2.6238	2.6238	2.0177	2.0177
H5	1.0878	2.1554	2.3592	2.6238		1.7781	2.4949	3.0651
H6	1.0878	2.1554	2.3592	2.6238	1.7781		3.0651	2.4949
H7	2.1583	1.0917	2.9142	2.0177	2.4949	3.0651		1.7832
H8	2.1583	1.0917	2.9142	2.0177	3.0651	2.4949	1.7832

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	107.911	C1	C2	H7	111.004
C1	C2	H8	111.004	C2	C1	Cl3	109.717
C2	C1	H5	111.009	C2	C1	H6	111.009
Cl3	C1	H5	107.677	Cl3	C1	H6	107.677
F4	C2	H7	108.668	F4	C2	H8	108.668
H5	C1	H6	109.636	H7	C2	H8	109.513

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.369
2	C	0.095
3	Cl	-0.098
4	F	-0.273
5	H	0.192
6	H	0.192
7	H	0.131
8	H	0.131

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

	x	y	z	Total
	0.234	0.037	0.000	0.237
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.845	-0.610	0.000
y	-0.610	-29.041	0.000
z	0.000	0.000	-29.638

Traceless
	x	y	z
x	-8.505	-0.610	0.000
y	-0.610	4.700	0.000
z	0.000	0.000	3.805

Polar
3z²-r²	7.610
x²-y²	-8.804
xy	-0.610
xz	0.000
yz	0.000

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

	x	y	z
x	6.340	0.389	0.000
y	0.389	4.378	0.000
z	0.000	0.000	3.858

<r²> (average value of r²) Å²

<r²>	133.684
(<r²>)^1/2	11.562

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-638.693309
Energy at 298.15K	-638.698315
HF Energy	-638.693309
Nuclear repulsion energy	161.087010

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	3176	3038	6.43
2	A	3123	2988	27.90
3	A	3109	2974	8.99
4	A	3057	2925	27.26
5	A	1500	1435	3.77
6	A	1462	1399	12.06
7	A	1435	1373	10.87
8	A	1346	1288	32.32
9	A	1287	1231	0.49
10	A	1232	1179	2.65
11	A	1128	1080	70.73
12	A	1075	1028	27.14
13	A	984	942	7.93
14	A	863	825	8.58
15	A	692	662	33.36
16	A	467	447	12.89
17	A	288	276	1.10
18	A	133	128	2.17

Unscaled Zero Point Vibrational Energy (zpe) 13178.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12607.4 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 mPW1PW91/6-311G**

A	B	C
0.46026	0.10828	0.09508

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	0.834	-0.295
C2	1.200	0.410	0.361
Cl3	-1.438	-0.282	0.064
F4	1.676	-0.753	-0.202
H5	-0.378	1.820	0.063
H6	0.029	0.858	-1.378
H7	1.948	1.195	0.207
H8	1.062	0.246	1.432

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5035	1.7910	2.3717	1.0895	1.0884	2.1239	2.1550
C2	1.5035		2.7435	1.3768	2.1374	2.1438	1.0953	1.0922
Cl3	1.7910	2.7435		3.1605	2.3542	2.3519	3.6967	2.8982
F4	2.3717	1.3768	3.1605		3.3029	2.5865	2.0091	2.0110
H5	1.0895	2.1374	2.3542	3.3029		1.7793	2.4125	2.5352
H6	1.0884	2.1438	2.3519	2.5865	1.7793		2.5107	3.0555
H7	2.1239	1.0953	3.6967	2.0091	2.4125	2.5107		1.7856
H8	2.1550	1.0922	2.8982	2.0110	2.5352	3.0555	1.7856

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	110.780	C1	C2	H7	108.603
C1	C2	H8	111.257	C2	C1	Cl3	112.473
C2	C1	H5	110.009	C2	C1	H6	110.583
Cl3	C1	H5	107.101	Cl3	C1	H6	106.988
F4	C2	H7	108.183	F4	C2	H8	108.526
H5	C1	H6	109.565	H7	C2	H8	109.434

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.363
2	C	0.095
3	Cl	-0.093
4	F	-0.262
5	H	0.178
6	H	0.192
7	H	0.118
8	H	0.136

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

	x	y	z	Total
	0.957	2.702	0.310	2.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.506	2.350	0.993
y	2.350	-29.574	-0.479
z	0.993	-0.479	-29.538

Traceless
	x	y	z
x	-3.950	2.350	0.993
y	2.350	1.947	-0.479
z	0.993	-0.479	2.002

Polar
3z²-r²	4.005
x²-y²	-3.931
xy	2.350
xz	0.993
yz	-0.479

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

	x	y	z
x	5.854	0.986	-0.080
y	0.986	4.754	-0.203
z	-0.080	-0.203	4.056

<r²> (average value of r²) Å²

<r²>	116.375
(<r²>)^1/2	10.788

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-)