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 B1B95/STO-3G

	hartrees
Energy at 0K	-631.264280
Energy at 298.15K	-631.268937
HF Energy	-631.264280
Nuclear repulsion energy	153.600846

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3381	2985	0.20
2	A'	3285	2901	5.53
3	A'	1660	1466	0.94
4	A'	1627	1436	2.37
5	A'	1512	1335	4.11
6	A'	1362	1203	14.24
7	A'	1221	1078	17.62
8	A'	1091	964	1.77
9	A'	881	778	26.85
10	A'	383	338	0.70
11	A'	233	206	7.60
12	A"	3507	3096	0.10
13	A"	3385	2989	4.77
14	A"	1378	1216	0.06
15	A"	1265	1117	3.81
16	A"	1110	980	0.04
17	A"	817	721	1.35
18	A"	98	86	5.76

Unscaled Zero Point Vibrational Energy (zpe) 14096.9 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 12447.6 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 B1B95/STO-3G

A	B	C
0.97520	0.07559	0.07211

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.635	0.000
C2	1.024	-0.546	0.000
Cl3	-1.708	-0.016	0.000
F4	2.332	-0.048	0.000
H5	0.115	1.261	0.900
H6	0.115	1.261	-0.900
H7	0.840	-1.177	0.899
H8	0.840	-1.177	-0.899

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5635	1.8279	2.4294	1.1023	1.1023	2.1903	2.1903
C2	1.5635		2.7832	1.3993	2.2145	2.2145	1.1136	1.1136
Cl3	1.8279	2.7832		4.0397	2.4006	2.4006	2.9407	2.9407
F4	2.4294	1.3993	4.0397		2.7271	2.7271	2.0760	2.0760
H5	1.1023	2.2145	2.4006	2.7271		1.7999	2.5438	3.1156
H6	1.1023	2.2145	2.4006	2.7271	1.7999		3.1156	2.5438
H7	2.1903	1.1136	2.9407	2.0760	2.5438	3.1156		1.7979
H8	2.1903	1.1136	2.9407	2.0760	3.1156	2.5438	1.7979

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	110.038	C1	C2	H7	108.637
C1	C2	H8	108.637	C2	C1	Cl3	110.058
C2	C1	H5	111.165	C2	C1	H6	111.165
Cl3	C1	H5	107.424	Cl3	C1	H6	107.424
F4	C2	H7	110.894	F4	C2	H8	110.894
H5	C1	H6	109.464	H7	C2	H8	107.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	C	-0.028
3	Cl	-0.162
4	F	-0.100
5	H	0.114
6	H	0.114
7	H	0.088
8	H	0.088

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

	x	y	z	Total
	1.306	0.368	0.000	1.357
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.999	-0.341	0.000
y	-0.341	-26.718	0.000
z	0.000	0.000	-27.265

Traceless
	x	y	z
x	-7.008	-0.341	0.000
y	-0.341	3.914	0.000
z	0.000	0.000	3.093

Polar
3z²-r²	6.187
x²-y²	-7.282
xy	-0.341
xz	0.000
yz	0.000

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

	x	y	z
x	3.563	0.454	0.000
y	0.454	1.864	0.000
z	0.000	0.000	1.662

<r²> (average value of r²) Å²

<r²>	137.991
(<r²>)^1/2	11.747

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-631.264063
Energy at 298.15K	-631.268812
HF Energy	-631.264063
Nuclear repulsion energy	157.603438

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3505	3095	0.32
2	A	3379	2984	0.15
3	A	3365	2971	4.22
4	A	3263	2881	7.30
5	A	1647	1454	0.87
6	A	1609	1420	3.89
7	A	1518	1341	15.48
8	A	1421	1255	22.88
9	A	1330	1174	0.61
10	A	1284	1134	8.24
11	A	1211	1069	9.99
12	A	1113	983	0.23
13	A	1031	911	6.32
14	A	905	799	1.33
15	A	777	686	15.62
16	A	465	411	6.04
17	A	259	229	0.88
18	A	98	87	1.46

Unscaled Zero Point Vibrational Energy (zpe) 14089.9 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 12441.4 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 B1B95/STO-3G

A	B	C
0.43263	0.10449	0.09101

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.105	0.876	-0.294
C2	1.237	0.413	0.353
Cl3	-1.459	-0.299	0.065
F4	1.709	-0.777	-0.203
H5	-0.404	1.856	0.111
H6	-0.016	0.940	-1.391
H7	1.971	1.240	0.196
H8	1.083	0.305	1.451

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5604	1.8286	2.4558	1.1024	1.1023	2.1638	2.1870
C2	1.5604		2.8040	1.3955	2.1992	2.2108	1.1166	1.1140
Cl3	1.8286	2.8040		3.2157	2.4004	2.3960	3.7621	2.9579
F4	2.4558	1.3955	3.2157		3.3910	2.7079	2.0725	2.0728
H5	1.1024	2.1992	2.4004	3.3910		1.8018	2.4552	2.5329
H6	1.1023	2.2108	2.3960	2.7079	1.8018		2.5598	3.1122
H7	2.1638	1.1166	3.7621	2.0725	2.4552	2.5598		1.7996
H8	2.1870	1.1140	2.9579	2.0728	2.5329	3.1122	1.7996

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	112.248	C1	C2	H7	106.685
C1	C2	H8	108.570	C2	C1	Cl3	111.418
C2	C1	H5	110.179	C2	C1	H6	111.095
Cl3	C1	H5	107.356	Cl3	C1	H6	107.047
F4	C2	H7	110.689	F4	C2	H8	110.878
H5	C1	H6	109.623	H7	C2	H8	107.567

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.115
2	C	-0.024
3	Cl	-0.163
4	F	-0.097
5	H	0.114
6	H	0.115
7	H	0.083
8	H	0.089

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

	x	y	z	Total
	1.476	2.213	-0.015	2.660
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.894	0.735	0.671
y	0.735	-26.943	-0.304
z	0.671	-0.304	-27.158

Traceless
	x	y	z
x	-3.843	0.735	0.671
y	0.735	2.083	-0.304
z	0.671	-0.304	1.760

Polar
3z²-r²	3.520
x²-y²	-3.950
xy	0.735
xz	0.671
yz	-0.304

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

	x	y	z
x	2.866	0.642	-0.185
y	0.642	2.432	-0.057
z	-0.185	-0.057	1.754

<r²> (average value of r²) Å²

<r²>	119.008
(<r²>)^1/2	10.909

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

using model chemistry: B1B95/STO-3G

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: B1B95/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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