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/6-31+G**

	hartrees
Energy at 0K	-638.671068
Energy at 298.15K	-638.675909
HF Energy	-638.671068
Nuclear repulsion energy	155.832590

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2992	15.65
2	A'	3078	2963	17.20
3	A'	1518	1461	1.79
4	A'	1500	1444	5.01
5	A'	1415	1362	3.53
6	A'	1291	1243	15.02
7	A'	1071	1031	11.75
8	A'	1027	989	128.25
9	A'	756	728	50.82
10	A'	377	363	2.59
11	A'	241	232	13.41
12	A"	3177	3058	7.63
13	A"	3135	3018	12.64
14	A"	1299	1250	0.07
15	A"	1213	1168	1.07
16	A"	1064	1025	2.16
17	A"	799	769	0.79
18	A"	125	121	11.18

Unscaled Zero Point Vibrational Energy (zpe) 13097.2 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12608.7 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 B3LYPultrafine/6-31+G**

A	B	C
0.99638	0.07834	0.07470

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	0.998	-0.529	0.000
Cl3	-1.682	-0.055	0.000
F4	2.288	0.025	0.000
H5	0.109	1.235	0.892
H6	0.109	1.235	-0.892
H7	0.897	-1.148	0.895
H8	0.897	-1.148	-0.895

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5193	1.8108	2.3634	1.0905	1.0905	2.1735	2.1735
C2	1.5193		2.7208	1.4041	2.1672	2.1672	1.0935	1.0935
Cl3	1.8108	2.7208		3.9703	2.3798	2.3798	2.9408	2.9408
F4	2.3634	1.4041	3.9703		2.6476	2.6476	2.0279	2.0279
H5	1.0905	2.1672	2.3798	2.6476		1.7842	2.5105	3.0818
H6	1.0905	2.1672	2.3798	2.6476	1.7842		3.0818	2.5105
H7	2.1735	1.0935	2.9408	2.0279	2.5105	3.0818		1.7906
H8	2.1735	1.0935	2.9408	2.0279	3.0818	2.5105	1.7906

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	107.822	C1	C2	H7	111.544
C1	C2	H8	111.544	C2	C1	Cl3	109.264
C2	C1	H5	111.215	C2	C1	H6	111.215
Cl3	C1	H5	107.617	Cl3	C1	H6	107.617
F4	C2	H7	107.927	F4	C2	H8	107.927
H5	C1	H6	109.776	H7	C2	H8	109.918

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.393
2	C	0.021
3	Cl	-0.034
4	F	-0.322
5	H	0.206
6	H	0.206
7	H	0.158
8	H	0.158

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

	x	y	z	Total
	-0.023	0.030	0.000	0.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.124	-0.902	0.000
y	-0.902	-29.255	0.000
z	0.000	0.000	-29.920

Traceless
	x	y	z
x	-9.537	-0.902	0.000
y	-0.902	5.267	0.000
z	0.000	0.000	4.270

Polar
3z²-r²	8.539
x²-y²	-9.869
xy	-0.902
xz	0.000
yz	0.000

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

	x	y	z
x	6.882	0.362	0.000
y	0.362	4.991	0.000
z	0.000	0.000	4.556

<r²> (average value of r²) Å²

<r²>	136.154
(<r²>)^1/2	11.669

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-638.670139
Energy at 298.15K	-638.675088
HF Energy	-638.670139
Nuclear repulsion energy	159.471350

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3042	4.84
2	A	3118	3001	17.94
3	A	3093	2978	13.27
4	A	3050	2936	25.67
5	A	1497	1441	3.09
6	A	1469	1415	10.73
7	A	1417	1365	13.46
8	A	1338	1288	37.61
9	A	1272	1224	0.19
10	A	1216	1170	2.28
11	A	1093	1052	44.33
12	A	1052	1013	54.95
13	A	971	934	8.82
14	A	849	818	14.39
15	A	664	639	34.01
16	A	462	444	14.29
17	A	285	274	1.11
18	A	129	125	2.47

Unscaled Zero Point Vibrational Energy (zpe) 13066.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12579.1 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/6-31+G**

A	B	C
0.45492	0.10541	0.09284

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.836	-0.302
C2	1.205	0.417	0.370
Cl3	-1.457	-0.284	0.065
F4	1.706	-0.755	-0.204
H5	-0.375	1.827	0.051
H6	0.036	0.854	-1.386
H7	1.958	1.201	0.224
H8	1.065	0.231	1.440

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5114	1.8109	2.3952	1.0925	1.0912	2.1384	2.1712
C2	1.5114		2.7698	1.3978	2.1422	2.1552	1.0972	1.0939
Cl3	1.8109	2.7698		3.2090	2.3728	2.3726	3.7277	2.9188
F4	2.3952	1.3978	3.2090		3.3263	2.6030	2.0184	2.0211
H5	1.0925	2.1422	2.3728	3.3263		1.7838	2.4220	2.5594
H6	1.0912	2.1552	2.3726	2.6030	1.7838		2.5319	3.0714
H7	2.1384	1.0972	3.7277	2.0184	2.4220	2.5319		1.7928
H8	2.1712	1.0939	2.9188	2.0211	2.5594	3.0714	1.7928

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	110.774	C1	C2	H7	109.092
C1	C2	H8	111.895	C2	C1	Cl3	112.654
C2	C1	H5	109.663	C2	C1	H6	110.780
Cl3	C1	H5	107.008	Cl3	C1	H6	107.062
F4	C2	H7	107.378	F4	C2	H8	107.786
H5	C1	H6	109.552	H7	C2	H8	109.809

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.386
2	C	0.027
3	Cl	-0.034
4	F	-0.311
5	H	0.193
6	H	0.208
7	H	0.145
8	H	0.158

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

	x	y	z	Total
	0.828	2.904	0.361	3.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.271	2.676	1.234
y	2.676	-29.992	-0.573
z	1.234	-0.573	-29.818

Traceless
	x	y	z
x	-4.366	2.676	1.234
y	2.676	2.053	-0.573
z	1.234	-0.573	2.313

Polar
3z²-r²	4.626
x²-y²	-4.279
xy	2.676
xz	1.234
yz	-0.573

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

	x	y	z
x	6.412	0.736	-0.081
y	0.736	5.364	-0.105
z	-0.081	-0.105	4.784

<r²> (average value of r²) Å²

<r²>	118.897
(<r²>)^1/2	10.904

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/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-)