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 B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-638.654291
Energy at 298.15K	-638.659154
HF Energy	-638.654291
Nuclear repulsion energy	156.176290

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 B3LYPultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2986	16.24
2	A'	3059	2939	22.93
3	A'	1536	1476	0.79
4	A'	1509	1449	4.64
5	A'	1436	1380	5.14
6	A'	1293	1242	16.42
7	A'	1080	1038	104.16
8	A'	1071	1029	5.13
9	A'	763	733	49.15
10	A'	379	364	1.97
11	A'	241	231	11.65
12	A"	3175	3050	10.32
13	A"	3112	2990	24.14
14	A"	1307	1255
15	A"	1226	1178	1.21
16	A"	1070	1028	2.54
17	A"	802	771	0.80
18	A"	131	126	9.10

Unscaled Zero Point Vibrational Energy (zpe) 13147.4 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 12632.1 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 B3LYPultrafine/6-31G**

A	B	C
1.00270	0.07860	0.07496

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	0.000
C2	1.009	-0.527	0.000
Cl3	-1.681	-0.058	0.000
F4	2.279	0.037	0.000
H5	0.110	1.230	0.890
H6	0.110	1.230	-0.890
H7	0.894	-1.152	0.892
H8	0.894	-1.152	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5201	1.8083	2.3494	1.0905	1.0905	2.1673	2.1673
C2	1.5201		2.7303	1.3891	2.1653	2.1653	1.0952	1.0952
Cl3	1.8083	2.7303		3.9602	2.3783	2.3783	2.9358	2.9358
F4	2.3494	1.3891	3.9602		2.6305	2.6305	2.0314	2.0314
H5	1.0905	2.1653	2.3783	2.6305		1.7808	2.5072	3.0763
H6	1.0905	2.1653	2.3783	2.6305	1.7808		3.0763	2.5072
H7	2.1673	1.0952	2.9358	2.0314	2.5072	3.0763		1.7844
H8	2.1673	1.0952	2.9358	2.0314	3.0763	2.5072	1.7844

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	107.633	C1	C2	H7	110.888
C1	C2	H8	110.888	C2	C1	Cl3	109.924
C2	C1	H5	111.006	C2	C1	H6	111.006
Cl3	C1	H5	107.662	Cl3	C1	H6	107.662
F4	C2	H7	109.143	F4	C2	H8	109.143
H5	C1	H6	109.463	H7	C2	H8	109.105

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.318
2	C	0.148
3	Cl	-0.083
4	F	-0.315
5	H	0.169
6	H	0.169
7	H	0.115
8	H	0.115

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

	x	y	z	Total
	0.376	0.108	0.000	0.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.992	-0.649	0.000
y	-0.649	-28.704	0.000
z	0.000	0.000	-29.387

Traceless
	x	y	z
x	-7.947	-0.649	0.000
y	-0.649	4.485	0.000
z	0.000	0.000	3.461

Polar
3z²-r²	6.923
x²-y²	-8.288
xy	-0.649
xz	0.000
yz	0.000

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

	x	y	z
x	6.065	0.379	0.000
y	0.379	4.231	0.000
z	0.000	0.000	3.905

<r²> (average value of r²) Å²

<r²>	135.086
(<r²>)^1/2	11.623

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-638.653711
Energy at 298.15K	-638.658682
HF Energy	-638.653711
Nuclear repulsion energy	160.222099

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 B3LYPultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3039	7.44
2	A	3100	2979	30.43
3	A	3091	2970	10.68
4	A	3029	2910	32.21
5	A	1517	1457	2.58
6	A	1480	1422	9.15
7	A	1439	1382	16.67
8	A	1343	1291	34.82
9	A	1280	1230	0.44
10	A	1228	1180	3.65
11	A	1118	1075	63.82
12	A	1072	1030	17.72
13	A	973	934	5.35
14	A	863	829	7.45
15	A	669	643	32.36
16	A	465	447	13.19
17	A	285	274	0.94
18	A	133	128	1.86

Unscaled Zero Point Vibrational Energy (zpe) 13124.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 12609.6 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 B3LYPultrafine/6-31G**

A	B	C
0.44887	0.10808	0.09438

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.078	0.850	-0.293
C2	1.216	0.412	0.357
Cl3	-1.443	-0.283	0.065
F4	1.665	-0.771	-0.201
H5	-0.372	1.835	0.076
H6	0.030	0.885	-1.378
H7	1.972	1.192	0.187
H8	1.086	0.271	1.436

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5129	1.8097	2.3817	1.0920	1.0910	2.1325	2.1634
C2	1.5129		2.7634	1.3826	2.1506	2.1544	1.0992	1.0955
Cl3	1.8097	2.7634		3.1564	2.3739	2.3695	3.7212	2.9295
F4	2.3817	1.3826	3.1564		3.3187	2.6075	2.0238	2.0244
H5	1.0920	2.1506	2.3739	3.3187		1.7828	2.4325	2.5342
H6	1.0910	2.1544	2.3695	2.6075	1.7828		2.5126	3.0677
H7	2.1325	1.0992	3.7212	2.0238	2.4325	2.5126		1.7867
H8	2.1634	1.0955	2.9295	2.0244	2.5342	3.0677	1.7867

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	110.601	C1	C2	H7	108.413
C1	C2	H8	111.056	C2	C1	Cl3	112.238
C2	C1	H5	110.245	C2	C1	H6	110.613
Cl3	C1	H5	107.185	Cl3	C1	H6	106.922
F4	C2	H7	108.727	F4	C2	H8	108.998
H5	C1	H6	109.511	H7	C2	H8	108.999

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.311
2	C	0.148
3	Cl	-0.077
4	F	-0.305
5	H	0.154
6	H	0.170
7	H	0.104
8	H	0.117

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

	x	y	z	Total
	1.021	2.586	0.229	2.790
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.924	2.101	0.930
y	2.101	-29.175	-0.433
z	0.930	-0.433	-29.234

Traceless
	x	y	z
x	-3.720	2.101	0.930
y	2.101	1.904	-0.433
z	0.930	-0.433	1.816

Polar
3z²-r²	3.632
x²-y²	-3.749
xy	2.101
xz	0.930
yz	-0.433

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

	x	y	z
x	5.642	0.898	-0.108
y	0.898	4.640	-0.143
z	-0.108	-0.143	4.010

<r²> (average value of r²) Å²

<r²>	116.871
(<r²>)^1/2	10.811

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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