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 B2PLYP/6-31G**

	hartrees
Energy at 0K	-638.319916
Energy at 298.15K	-638.324822
HF Energy	-638.129153
Nuclear repulsion energy	156.739412

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3149	16.09
2	A'	3106	3106	21.61
3	A'	1561	1561	0.55
4	A'	1531	1531	5.15
5	A'	1456	1456	5.38
6	A'	1314	1314	17.53
7	A'	1095	1095	48.26
8	A'	1089	1089	57.11
9	A'	788	788	46.53
10	A'	386	386	2.07
11	A'	244	244	11.84
12	A"	3219	3219	10.20
13	A"	3165	3165	22.44
14	A"	1324	1324	0.00
15	A"	1242	1242	1.23
16	A"	1091	1091	2.68
17	A"	811	811	0.53
18	A"	135	135	9.38

Unscaled Zero Point Vibrational Energy (zpe) 13351.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13351.9 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 B2PLYP/6-31G**

A	B	C
1.00741	0.07926	0.07557

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	0.000
C2	0.998	-0.533	0.000
Cl3	-1.673	-0.048	0.000
F4	2.272	0.024	0.000
H5	0.118	1.225	0.888
H6	0.118	1.225	-0.888
H7	0.881	-1.154	0.890
H8	0.881	-1.154	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5162	1.7966	2.3456	1.0876	1.0876	2.1618	2.1618
C2	1.5162		2.7149	1.3898	2.1571	2.1571	1.0916	1.0916
Cl3	1.7966	2.7149		3.9450	2.3696	2.3696	2.9221	2.9221
F4	2.3456	1.3898	3.9450		2.6206	2.6206	2.0281	2.0281
H5	1.0876	2.1571	2.3696	2.6206		1.7761	2.4979	3.0662
H6	1.0876	2.1571	2.3696	2.6206	1.7761		3.0662	2.4979
H7	2.1618	1.0916	2.9221	2.0281	2.4979	3.0662		1.7804
H8	2.1618	1.0916	2.9221	2.0281	3.0662	2.4979	1.7804

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	107.558	C1	C2	H7	110.938
C1	C2	H8	110.938	C2	C1	Cl3	109.784
C2	C1	H5	110.799	C2	C1	H6	110.799
Cl3	C1	H5	107.947	Cl3	C1	H6	107.947
F4	C2	H7	109.044	F4	C2	H8	109.044
H5	C1	H6	109.475	H7	C2	H8	109.269

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.323
2	C	0.155
3	Cl	-0.078
4	F	-0.330
5	H	0.170
6	H	0.170
7	H	0.118
8	H	0.118

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

	x	y	z	Total
	0.297	0.076	0.000	0.306
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.232	-0.590	0.000
y	-0.590	-28.853	0.000
z	0.000	0.000	-29.520

Traceless
	x	y	z
x	-8.045	-0.590	0.000
y	-0.590	4.523	0.000
z	0.000	0.000	3.522

Polar
3z²-r²	7.044
x²-y²	-8.379
xy	-0.590
xz	0.000
yz	0.000

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

	x	y	z
x	5.940	0.384	0.000
y	0.384	4.163	0.000
z	0.000	0.000	3.857

<r²> (average value of r²) Å²

<r²>	134.268
(<r²>)^1/2	11.587

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-638.319209
Energy at 298.15K	-638.324224
HF Energy	-638.128342
Nuclear repulsion energy	160.957557

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3205	7.28
2	A	3149	3149	31.42
3	A	3135	3135	9.43
4	A	3080	3080	30.72
5	A	1543	1543	1.77
6	A	1504	1504	9.10
7	A	1460	1460	17.76
8	A	1369	1369	33.92
9	A	1296	1296	0.34
10	A	1246	1246	2.56
11	A	1134	1134	54.92
12	A	1092	1092	22.97
13	A	993	993	4.89
14	A	875	875	8.13
15	A	695	695	29.88
16	A	471	471	12.92
17	A	288	288	0.83
18	A	136	136	1.97

Unscaled Zero Point Vibrational Energy (zpe) 13335.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13335.2 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 B2PLYP/6-31G**

A	B	C
0.44834	0.10984	0.09566

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.850	-0.293
C2	1.209	0.416	0.356
Cl3	-1.430	-0.284	0.065
F4	1.649	-0.772	-0.200
H5	-0.376	1.833	0.075
H6	0.030	0.886	-1.375
H7	1.967	1.186	0.180
H8	1.081	0.276	1.432

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5099	1.7969	2.3752	1.0893	1.0882	2.1308	2.1583
C2	1.5099		2.7456	1.3838	2.1446	2.1466	1.0951	1.0919
Cl3	1.7969	2.7456		3.1287	2.3648	2.3607	3.7033	2.9127
F4	2.3752	1.3838	3.1287		3.3110	2.5984	2.0205	2.0210
H5	1.0893	2.1446	2.3648	3.3110		1.7782	2.4328	2.5271
H6	1.0882	2.1466	2.3607	2.5984	1.7782		2.5024	3.0581
H7	2.1308	1.0951	3.7033	2.0205	2.4328	2.5024		1.7831
H8	2.1583	1.0919	2.9127	2.0210	2.5271	3.0581	1.7831

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	110.261	C1	C2	H7	108.716
C1	C2	H8	111.083	C2	C1	Cl3	111.968
C2	C1	H5	110.144	C2	C1	H6	110.376
Cl3	C1	H5	107.499	Cl3	C1	H6	107.254
F4	C2	H7	108.631	F4	C2	H8	108.870
H5	C1	H6	109.501	H7	C2	H8	109.238

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.317
2	C	0.155
3	Cl	-0.071
4	F	-0.321
5	H	0.155
6	H	0.171
7	H	0.107
8	H	0.120

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

	x	y	z	Total
	0.971	2.610	0.249	2.796
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.045	2.161	0.924
y	2.161	-29.332	-0.422
z	0.924	-0.422	-29.377

Traceless
	x	y	z
x	-3.690	2.161	0.924
y	2.161	1.879	-0.422
z	0.924	-0.422	1.811

Polar
3z²-r²	3.622
x²-y²	-3.712
xy	2.161
xz	0.924
yz	-0.422

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

	x	y	z
x	5.488	0.874	-0.123
y	0.874	4.589	-0.141
z	-0.123	-0.141	3.958

<r²> (average value of r²) Å²

<r²>	115.757
(<r²>)^1/2	10.759

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

using model chemistry: B2PLYP/6-31G**

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: B2PLYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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