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 HF/cc-pVTZ

	hartrees
Energy at 0K	-637.086023
Energy at 298.15K	-637.091082
HF Energy	-637.086023
Nuclear repulsion energy	158.081464

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	2954	22.82
2	A'	3216	2927	21.34
3	A'	1648	1500	1.44
4	A'	1623	1477	7.67
5	A'	1554	1415	5.03
6	A'	1399	1273	14.58
7	A'	1171	1065	152.28
8	A'	1140	1038	8.55
9	A'	827	753	65.96
10	A'	412	375	3.07
11	A'	265	241	12.61
12	A"	3311	3013	15.35
13	A"	3265	2972	18.26
14	A"	1414	1287	0.22
15	A"	1330	1211	3.11
16	A"	1153	1049	2.02
17	A"	853	777	0.27
18	A"	140	127	11.58

Unscaled Zero Point Vibrational Energy (zpe) 13983.6 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 12726.5 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 HF/cc-pVTZ

A	B	C
1.01844	0.08058	0.07681

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.615	0.000
C2	0.997	-0.522	0.000
Cl3	-1.660	-0.051	0.000
F4	2.250	0.015	0.000
H5	0.105	1.225	0.881
H6	0.105	1.225	-0.881
H7	0.887	-1.136	0.882
H8	0.887	-1.136	-0.882

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5117	1.7882	2.3281	1.0769	1.0769	2.1514	2.1514
C2	1.5117		2.6978	1.3627	2.1501	2.1501	1.0802	1.0802
Cl3	1.7882	2.6978		3.9096	2.3495	2.3495	2.9052	2.9052
F4	2.3281	1.3627	3.9096		2.6150	2.6150	1.9893	1.9893
H5	1.0769	2.1501	2.3495	2.6150		1.7615	2.4870	3.0484
H6	1.0769	2.1501	2.3495	2.6150	1.7615		3.0484	2.4870
H7	2.1514	1.0802	2.9052	1.9893	2.4870	3.0484		1.7642
H8	2.1514	1.0802	2.9052	1.9893	3.0484	2.4870	1.7642

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	108.064	C1	C2	H7	111.115
C1	C2	H8	111.115	C2	C1	Cl3	109.397
C2	C1	H5	111.209	C2	C1	H6	111.209
Cl3	C1	H5	107.573	Cl3	C1	H6	107.573
F4	C2	H7	108.487	F4	C2	H8	108.487
H5	C1	H6	109.742	H7	C2	H8	109.487

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	0.182
3	Cl	-0.212
4	F	-0.293
5	H	0.130
6	H	0.130
7	H	0.075
8	H	0.075

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

	x	y	z	Total
	0.179	0.079	0.000	0.196
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.368	-0.791	0.000
y	-0.791	-28.851	0.000
z	0.000	0.000	-29.467

Traceless
	x	y	z
x	-9.209	-0.791	0.000
y	-0.791	5.066	0.000
z	0.000	0.000	4.142

Polar
3z²-r²	8.285
x²-y²	-9.516
xy	-0.791
xz	0.000
yz	0.000

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

	x	y	z
x	6.400	0.364	0.000
y	0.364	4.702	0.000
z	0.000	0.000	4.269

<r²> (average value of r²) Å²

<r²>	132.689
(<r²>)^1/2	11.519

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-637.084729
Energy at 298.15K	-637.089889
HF Energy	-637.084729
Nuclear repulsion energy	161.931129

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3001	10.55
2	A	3252	2960	32.85
3	A	3236	2945	16.87
4	A	3189	2902	33.48
5	A	1633	1486	1.86
6	A	1596	1452	11.06
7	A	1560	1419	14.55
8	A	1454	1323	38.60
9	A	1389	1264	0.01
10	A	1324	1205	7.98
11	A	1211	1102	90.82
12	A	1156	1052	20.50
13	A	1051	956	4.84
14	A	928	845	13.64
15	A	723	658	43.46
16	A	504	458	15.76
17	A	304	277	1.00
18	A	141	128	2.57

Unscaled Zero Point Vibrational Energy (zpe) 13972.7 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 12716.6 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 HF/cc-pVTZ

A	B	C
0.46633	0.10913	0.09592

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	0.836	-0.292
C2	1.203	0.398	0.362
Cl3	-1.434	-0.280	0.064
F4	1.663	-0.746	-0.206
H5	-0.369	1.808	0.077
H6	0.027	0.871	-1.363
H7	1.951	1.168	0.217
H8	1.066	0.224	1.419

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5060	1.7890	2.3564	1.0783	1.0774	2.1215	2.1491
C2	1.5060		2.7387	1.3572	2.1306	2.1406	1.0838	1.0805
Cl3	1.7890	2.7387		3.1433	2.3437	2.3437	3.6851	2.8881
F4	2.3564	1.3572	3.1433		3.2756	2.5753	1.9813	1.9841
H5	1.0783	2.1306	2.3437	3.2756		1.7625	2.4108	2.5241
H6	1.0774	2.1406	2.3437	2.5753	1.7625		2.5077	3.0399
H7	2.1215	1.0838	3.6851	1.9813	2.4108	2.5077		1.7669
H8	2.1491	1.0805	2.8881	1.9841	2.5241	3.0399	1.7669

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	110.666	C1	C2	H7	108.916
C1	C2	H8	111.321	C2	C1	Cl3	112.155
C2	C1	H5	109.960	C2	C1	H6	110.822
Cl3	C1	H5	107.024	Cl3	C1	H6	107.074
F4	C2	H7	107.999	F4	C2	H8	108.431
H5	C1	H6	109.685	H7	C2	H8	109.442

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.081
2	C	0.184
3	Cl	-0.205
4	F	-0.285
5	H	0.120
6	H	0.129
7	H	0.067
8	H	0.072

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

	x	y	z	Total
	0.956	2.812	0.334	2.989
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.625	2.451	1.134
y	2.451	-29.565	-0.558
z	1.134	-0.558	-29.396

Traceless
	x	y	z
x	-4.145	2.451	1.134
y	2.451	1.946	-0.558
z	1.134	-0.558	2.199

Polar
3z²-r²	4.398
x²-y²	-4.061
xy	2.451
xz	1.134
yz	-0.558

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

	x	y	z
x	5.981	0.818	-0.080
y	0.818	5.036	-0.160
z	-0.080	-0.160	4.430

<r²> (average value of r²) Å²

<r²>	115.511
(<r²>)^1/2	10.748

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

using model chemistry: HF/cc-pVTZ

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: HF/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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