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 PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-638.261221
Energy at 298.15K	-638.265995
HF Energy	-638.261221
Nuclear repulsion energy	155.484113

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 PBEPBEultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3036	3002	14.98
2	A'	3002	2968	18.61
3	A'	1463	1447	2.00
4	A'	1448	1431	4.61
5	A'	1361	1345	2.70
6	A'	1246	1232	11.35
7	A'	1052	1040	9.03
8	A'	997	985	125.73
9	A'	746	738	44.48
10	A'	370	366	2.33
11	A'	232	229	12.80
12	A"	3106	3071	6.62
13	A"	3061	3026	12.79
14	A"	1255	1241	0.02
15	A"	1170	1157	0.55
16	A"	1032	1020	2.22
17	A"	775	766	1.19
18	A"	123	122	9.89

Unscaled Zero Point Vibrational Energy (zpe) 12736.7 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12591.5 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 PBEPBEultrafine/6-31+G**

A	B	C
0.98762	0.07815	0.07452

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	0.992	-0.536	0.000
Cl3	-1.682	-0.044	0.000
F4	2.294	0.010	0.000
H5	0.115	1.242	0.899
H6	0.115	1.242	-0.899
H7	0.884	-1.160	0.902
H8	0.884	-1.160	-0.902

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5224	1.8080	2.3733	1.0994	1.0994	2.1823	2.1823
C2	1.5224		2.7190	1.4115	2.1764	2.1764	1.1027	1.1027
Cl3	1.8080	2.7190		3.9763	2.3854	2.3854	2.9407	2.9407
F4	2.3733	1.4115	3.9763		2.6594	2.6594	2.0421	2.0421
H5	1.0994	2.1764	2.3854	2.6594		1.7973	2.5224	3.0994
H6	1.0994	2.1764	2.3854	2.6594	1.7973		3.0994	2.5224
H7	2.1823	1.1027	2.9407	2.0421	2.5224	3.0994		1.8047
H8	2.1823	1.1027	2.9407	2.0421	3.0994	2.5224	1.8047

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	107.923	C1	C2	H7	111.474
C1	C2	H8	111.474	C2	C1	Cl3	109.156
C2	C1	H5	111.195	C2	C1	H6	111.195
Cl3	C1	H5	107.760	Cl3	C1	H6	107.760
F4	C2	H7	107.995	F4	C2	H8	107.995
H5	C1	H6	109.649	H7	C2	H8	109.836

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.473
2	C	-0.070
3	Cl	0.006
4	F	-0.281
5	H	0.229
6	H	0.229
7	H	0.179
8	H	0.179

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

	x	y	z	Total
	-0.010	0.051	0.000	0.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.701	-0.771	0.000
y	-0.771	-29.356	0.000
z	0.000	0.000	-30.002

Traceless
	x	y	z
x	-9.022	-0.771	0.000
y	-0.771	4.995	0.000
z	0.000	0.000	4.027

Polar
3z²-r²	8.053
x²-y²	-9.345
xy	-0.771
xz	0.000
yz	0.000

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

	x	y	z
x	7.141	0.311	0.000
y	0.311	5.189	0.000
z	0.000	0.000	4.704

<r²> (average value of r²) Å²

<r²>	136.440
(<r²>)^1/2	11.681

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-638.260590
Energy at 298.15K	-638.265475
HF Energy	-638.260590
Nuclear repulsion energy	159.071758

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 PBEPBEultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3054	4.23
2	A	3042	3007	18.40
3	A	3020	2986	11.63
4	A	2972	2938	26.64
5	A	1441	1424	3.90
6	A	1415	1399	11.76
7	A	1364	1348	11.88
8	A	1289	1275	32.91
9	A	1230	1216	0.43
10	A	1177	1164	1.81
11	A	1065	1053	45.62
12	A	1020	1009	51.12
13	A	943	932	11.42
14	A	824	815	12.03
15	A	657	650	31.04
16	A	449	444	12.66
17	A	279	276	1.09
18	A	128	126	2.08

Unscaled Zero Point Vibrational Energy (zpe) 12701.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12556.7 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 PBEPBEultrafine/6-31+G**

A	B	C
0.45191	0.10508	0.09247

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.836	-0.301
C2	1.205	0.421	0.368
Cl3	-1.458	-0.287	0.065
F4	1.712	-0.758	-0.203
H5	-0.381	1.836	0.055
H6	0.030	0.859	-1.395
H7	1.959	1.216	0.216
H8	1.067	0.241	1.448

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5136	1.8084	2.4058	1.1016	1.1001	2.1451	2.1788
C2	1.5136		2.7715	1.4044	2.1482	2.1633	1.1066	1.1033
Cl3	1.8084	2.7715		3.2158	2.3800	2.3783	3.7357	2.9269
F4	2.4058	1.4044	3.2158		3.3428	2.6198	2.0327	2.0344
H5	1.1016	2.1482	2.3800	3.3428		1.7961	2.4260	2.5652
H6	1.1001	2.1633	2.3783	2.6198	1.7961		2.5380	3.0885
H7	2.1451	1.1066	3.7357	2.0327	2.4260	2.5380		1.8070
H8	2.1788	1.1033	2.9269	2.0344	2.5652	3.0885	1.8070

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	111.017	C1	C2	H7	108.910
C1	C2	H8	111.779	C2	C1	Cl3	112.788
C2	C1	H5	109.448	C2	C1	H6	110.731
Cl3	C1	H5	107.240	Cl3	C1	H6	107.188
F4	C2	H7	107.501	F4	C2	H8	107.832
H5	C1	H6	109.328	H7	C2	H8	109.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.467
2	C	-0.066
3	Cl	0.008
4	F	-0.269
5	H	0.216
6	H	0.232
7	H	0.167
8	H	0.179

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

	x	y	z	Total
	0.803	2.794	0.325	2.925
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.150	2.563	1.152
y	2.563	-29.997	-0.545
z	1.152	-0.545	-29.908

Traceless
	x	y	z
x	-4.198	2.563	1.152
y	2.563	2.033	-0.545
z	1.152	-0.545	2.165

Polar
3z²-r²	4.330
x²-y²	-4.154
xy	2.563
xz	1.152
yz	-0.545

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

	x	y	z
x	6.673	0.716	-0.047
y	0.716	5.557	-0.105
z	-0.047	-0.105	4.965

<r²> (average value of r²) Å²

<r²>	119.318
(<r²>)^1/2	10.923

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

using model chemistry: PBEPBEultrafine/6-31+G**

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: PBEPBEultrafine/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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