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 B1B95/6-31G*

	hartrees
Energy at 0K	-638.620759
Energy at 298.15K	-638.625640
HF Energy	-638.620759
Nuclear repulsion energy	157.504567

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	2982	15.88
2	A'	3096	2939	22.12
3	A'	1552	1473	0.91
4	A'	1522	1445	5.77
5	A'	1447	1374	6.23
6	A'	1305	1239	13.82
7	A'	1117	1060	109.51
8	A'	1096	1040	3.23
9	A'	794	754	46.16
10	A'	385	366	2.03
11	A'	237	225	11.78
12	A"	3210	3047	9.30
13	A"	3152	2992	23.08
14	A"	1316	1249	0.01
15	A"	1236	1173	1.06
16	A"	1085	1030	3.01
17	A"	802	762	0.89
18	A"	132	126	9.20

Unscaled Zero Point Vibrational Energy (zpe) 13312.4 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 12637.5 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 B1B95/6-31G*

A	B	C
1.01178	0.08015	0.07642

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	0.000
C2	0.993	-0.533	0.000
Cl3	-1.663	-0.041	0.000
F4	2.259	0.011	0.000
H5	0.121	1.226	0.888
H6	0.121	1.226	-0.888
H7	0.870	-1.155	0.890
H8	0.870	-1.155	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5122	1.7847	2.3362	1.0889	1.0889	2.1576	2.1576
C2	1.5122		2.7010	1.3779	2.1548	2.1548	1.0928	1.0928
Cl3	1.7847	2.7010		3.9220	2.3613	2.3613	2.9068	2.9068
F4	2.3362	1.3779	3.9220		2.6141	2.6141	2.0200	2.0200
H5	1.0889	2.1548	2.3613	2.6141		1.7759	2.4958	3.0645
H6	1.0889	2.1548	2.3613	2.6141	1.7759		3.0645	2.4958
H7	2.1576	1.0928	2.9068	2.0200	2.4958	3.0645		1.7806
H8	2.1576	1.0928	2.9068	2.0200	3.0645	2.4958	1.7806

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	107.777	C1	C2	H7	110.809
C1	C2	H8	110.809	C2	C1	Cl3	109.746
C2	C1	H5	110.817	C2	C1	H6	110.817
Cl3	C1	H5	108.060	Cl3	C1	H6	108.060
F4	C2	H7	109.145	F4	C2	H8	109.145
H5	C1	H6	109.257	H7	C2	H8	109.118

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.453
2	C	0.032
3	Cl	-0.065
4	F	-0.312
5	H	0.227
6	H	0.227
7	H	0.172
8	H	0.172

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

	x	y	z	Total
	0.327	0.098	0.000	0.341
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.773	-0.532	0.000
y	-0.532	-28.548	0.000
z	0.000	0.000	-29.198

Traceless
	x	y	z
x	-7.900	-0.532	0.000
y	-0.532	4.437	0.000
z	0.000	0.000	3.463

Polar
3z²-r²	6.925
x²-y²	-8.225
xy	-0.532
xz	0.000
yz	0.000

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

	x	y	z
x	5.869	0.346	0.000
y	0.346	4.167	0.000
z	0.000	0.000	3.855

<r²> (average value of r²) Å²

<r²>	132.846
(<r²>)^1/2	11.526

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-638.620186
Energy at 298.15K	-638.625175
HF Energy	-638.620186
Nuclear repulsion energy	161.749477

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3038	6.54
2	A	3140	2981	34.41
3	A	3130	2972	6.05
4	A	3074	2918	31.24
5	A	1535	1458	2.60
6	A	1495	1419	10.49
7	A	1453	1379	18.50
8	A	1359	1290	31.56
9	A	1294	1228	0.39
10	A	1245	1182	4.43
11	A	1151	1092	69.18
12	A	1089	1034	13.46
13	A	990	940	5.45
14	A	875	831	6.15
15	A	699	664	30.86
16	A	467	443	12.61
17	A	285	271	0.87
18	A	130	124	1.90

Unscaled Zero Point Vibrational Energy (zpe) 13306.0 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 12631.4 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 B1B95/6-31G*

A	B	C
0.45263	0.11106	0.09671

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.847	-0.289
C2	1.205	0.410	0.353
Cl3	-1.421	-0.283	0.065
F4	1.639	-0.768	-0.201
H5	-0.376	1.830	0.080
H6	0.026	0.888	-1.372
H7	1.964	1.182	0.179
H8	1.079	0.271	1.430

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5056	1.7859	2.3631	1.0903	1.0894	2.1277	2.1543
C2	1.5056		2.7318	1.3718	2.1430	2.1437	1.0963	1.0931
Cl3	1.7859	2.7318		3.1095	2.3576	2.3520	3.6905	2.9019
F4	2.3631	1.3718	3.1095		3.2998	2.5910	2.0126	2.0127
H5	1.0903	2.1430	2.3576	3.2998		1.7777	2.4305	2.5240
H6	1.0894	2.1437	2.3520	2.5910	1.7777		2.4992	3.0563
H7	2.1277	1.0963	3.6905	2.0126	2.4305	2.4992		1.7832
H8	2.1543	1.0931	2.9019	2.0127	2.5240	3.0563	1.7832

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	110.331	C1	C2	H7	108.702
C1	C2	H8	110.992	C2	C1	Cl3	111.903
C2	C1	H5	110.261	C2	C1	H6	110.364
Cl3	C1	H5	107.641	Cl3	C1	H6	107.278
F4	C2	H7	108.747	F4	C2	H8	108.955
H5	C1	H6	109.290	H7	C2	H8	109.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.447
2	C	0.031
3	Cl	-0.058
4	F	-0.302
5	H	0.213
6	H	0.228
7	H	0.162
8	H	0.174

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

	x	y	z	Total
	0.995	2.597	0.238	2.791
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.665	2.118	0.904
y	2.118	-28.990	-0.425
z	0.904	-0.425	-29.069

Traceless
	x	y	z
x	-3.635	2.118	0.904
y	2.118	1.877	-0.425
z	0.904	-0.425	1.758

Polar
3z²-r²	3.517
x²-y²	-3.674
xy	2.118
xz	0.904
yz	-0.425

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

	x	y	z
x	5.481	0.871	-0.102
y	0.871	4.551	-0.148
z	-0.102	-0.148	3.955

<r²> (average value of r²) Å²

<r²>	114.560
(<r²>)^1/2	10.703

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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