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 HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-638.324372
Energy at 298.15K	-638.329269
HF Energy	-638.324372
Nuclear repulsion energy	157.258255

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2981	16.27
2	A'	3090	2939	22.36
3	A'	1550	1474	1.05
4	A'	1520	1445	5.88
5	A'	1447	1376	5.59
6	A'	1306	1242	13.50
7	A'	1112	1057	108.23
8	A'	1096	1043	3.25
9	A'	797	758	46.29
10	A'	388	369	2.02
11	A'	242	230	11.67
12	A"	3203	3046	9.49
13	A"	3145	2991	23.24
14	A"	1317	1253	0.01
15	A"	1236	1175	0.97
16	A"	1086	1033	3.08
17	A"	804	764	0.99
18	A"	135	129	9.11

Unscaled Zero Point Vibrational Energy (zpe) 13304.6 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 12652.6 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 HSEh1PBE/6-31G*

A	B	C
1.00929	0.07989	0.07617

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	0.000
C2	0.995	-0.534	0.000
Cl3	-1.666	-0.040	0.000
F4	2.262	0.011	0.000
H5	0.122	1.228	0.890
H6	0.122	1.228	-0.890
H7	0.871	-1.157	0.892
H8	0.871	-1.157	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5141	1.7870	2.3395	1.0914	1.0914	2.1609	2.1609
C2	1.5141		2.7058	1.3798	2.1582	2.1582	1.0953	1.0953
Cl3	1.7870	2.7058		3.9282	2.3650	2.3650	2.9120	2.9120
F4	2.3395	1.3798	3.9282		2.6180	2.6180	2.0240	2.0240
H5	1.0914	2.1582	2.3650	2.6180		1.7795	2.5002	3.0701
H6	1.0914	2.1582	2.3650	2.6180	1.7795		3.0701	2.5002
H7	2.1609	1.0953	2.9120	2.0240	2.5002	3.0701		1.7841
H8	2.1609	1.0953	2.9120	2.0240	3.0701	2.5002	1.7841

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	107.794	C1	C2	H7	110.793
C1	C2	H8	110.793	C2	C1	Cl3	109.826
C2	C1	H5	110.808	C2	C1	H6	110.808
Cl3	C1	H5	108.048	Cl3	C1	H6	108.048
F4	C2	H7	109.177	F4	C2	H8	109.177
H5	C1	H6	109.218	H7	C2	H8	109.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.470
2	C	0.018
3	Cl	-0.062
4	F	-0.308
5	H	0.233
6	H	0.233
7	H	0.178
8	H	0.178

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

	x	y	z	Total
	0.353	0.103	0.000	0.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.854	-0.521	0.000
y	-0.521	-28.654	0.000
z	0.000	0.000	-29.304

Traceless
	x	y	z
x	-7.874	-0.521	0.000
y	-0.521	4.425	0.000
z	0.000	0.000	3.450

Polar
3z²-r²	6.899
x²-y²	-8.199
xy	-0.521
xz	0.000
yz	0.000

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

	x	y	z
x	5.896	0.349	0.000
y	0.349	4.177	0.000
z	0.000	0.000	3.865

<r²> (average value of r²) Å²

<r²>	133.270
(<r²>)^1/2	11.544

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-638.323827
Energy at 298.15K	-638.328831
HF Energy	-638.323827
Nuclear repulsion energy	161.388366

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3036	6.50
2	A	3132	2979	34.52
3	A	3122	2969	6.28
4	A	3064	2914	31.70
5	A	1533	1458	2.64
6	A	1493	1420	11.10
7	A	1451	1380	17.93
8	A	1360	1293	31.34
9	A	1293	1230	0.40
10	A	1244	1183	3.91
11	A	1147	1091	67.83
12	A	1090	1036	15.04
13	A	992	943	5.97
14	A	875	832	6.33
15	A	702	667	30.50
16	A	470	447	12.45
17	A	288	274	0.91
18	A	135	128	1.87

Unscaled Zero Point Vibrational Energy (zpe) 13291.4 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 12640.2 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 HSEh1PBE/6-31G*

A	B	C
0.45300	0.11018	0.09609

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.845	-0.290
C2	1.206	0.411	0.354
Cl3	-1.427	-0.283	0.065
F4	1.649	-0.766	-0.200
H5	-0.377	1.832	0.079
H6	0.026	0.885	-1.376
H7	1.963	1.189	0.181
H8	1.079	0.270	1.433

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5074	1.7885	2.3687	1.0928	1.0919	2.1294	2.1575
C2	1.5074		2.7383	1.3738	2.1456	2.1470	1.0988	1.0956
Cl3	1.7885	2.7383		3.1243	2.3610	2.3558	3.6971	2.9078
F4	2.3687	1.3738	3.1243		3.3060	2.5960	2.0163	2.0167
H5	1.0928	2.1456	2.3610	3.3060		1.7814	2.4288	2.5284
H6	1.0919	2.1470	2.3558	2.5960	1.7814		2.5034	3.0617
H7	2.1294	1.0988	3.6971	2.0163	2.4288	2.5034		1.7866
H8	2.1575	1.0956	2.9078	2.0167	2.5284	3.0617	1.7866

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	110.508	C1	C2	H7	108.566
C1	C2	H8	110.969	C2	C1	Cl3	112.086
C2	C1	H5	110.189	C2	C1	H6	110.358
Cl3	C1	H5	107.589	Cl3	C1	H6	107.256
F4	C2	H7	108.757	F4	C2	H8	108.986
H5	C1	H6	109.257	H7	C2	H8	109.012

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.464
2	C	0.018
3	Cl	-0.056
4	F	-0.298
5	H	0.219
6	H	0.234
7	H	0.168
8	H	0.180

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

	x	y	z	Total
	1.004	2.587	0.232	2.784
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.812	2.102	0.897
y	2.102	-29.081	-0.420
z	0.897	-0.420	-29.173

Traceless
	x	y	z
x	-3.685	2.102	0.897
y	2.102	1.911	-0.420
z	0.897	-0.420	1.774

Polar
3z²-r²	3.548
x²-y²	-3.731
xy	2.102
xz	0.897
yz	-0.420

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

	x	y	z
x	5.505	0.873	-0.104
y	0.873	4.566	-0.146
z	-0.104	-0.146	3.966

<r²> (average value of r²) Å²

<r²>	115.203
(<r²>)^1/2	10.733

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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