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 B3LYP/6-311G*

	hartrees
Energy at 0K	-638.729271
Energy at 298.15K	-638.734130
HF Energy	-638.729271
Nuclear repulsion energy	156.121444

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2998	21.22
2	A'	3065	2962	22.54
3	A'	1532	1480	1.81
4	A'	1506	1455	4.32
5	A'	1434	1386	3.78
6	A'	1304	1260	16.83
7	A'	1072	1036	7.75
8	A'	1044	1008	116.17
9	A'	753	728	52.75
10	A'	377	365	2.62
11	A'	241	233	12.28
12	A"	3167	3060	15.64
13	A"	3117	3012	20.24
14	A"	1314	1270	0.22
15	A"	1229	1188	0.81
16	A"	1076	1040	4.89
17	A"	804	777	1.05
18	A"	130	126	10.34

Unscaled Zero Point Vibrational Energy (zpe) 13134.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 12691.4 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 B3LYP/6-311G*

A	B	C
1.00492	0.07849	0.07487

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	0.000
C2	1.007	-0.524	0.000
Cl3	-1.682	-0.063	0.000
F4	2.281	0.042	0.000
H5	0.104	1.229	0.889
H6	0.104	1.229	-0.889
H7	0.906	-1.144	0.893
H8	0.906	-1.144	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5162	1.8113	2.3505	1.0881	1.0881	2.1670	2.1670
C2	1.5162		2.7276	1.3940	2.1622	2.1622	1.0921	1.0921
Cl3	1.8113	2.7276		3.9638	2.3766	2.3766	2.9431	2.9431
F4	2.3505	1.3940	3.9638		2.6335	2.6335	2.0237	2.0237
H5	1.0881	2.1622	2.3766	2.6335		1.7785	2.5046	3.0739
H6	1.0881	2.1622	2.3766	2.6335	1.7785		3.0739	2.5046
H7	2.1670	1.0921	2.9431	2.0237	2.5046	3.0739		1.7858
H8	2.1670	1.0921	2.9431	2.0237	3.0739	2.5046	1.7858

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	107.665	C1	C2	H7	111.322
C1	C2	H8	111.322	C2	C1	Cl3	109.796
C2	C1	H5	111.179	C2	C1	H6	111.179
Cl3	C1	H5	107.469	Cl3	C1	H6	107.469
F4	C2	H7	108.366	F4	C2	H8	108.366
H5	C1	H6	109.609	H7	C2	H8	109.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.518
2	C	-0.073
3	Cl	-0.094
4	F	-0.271
5	H	0.266
6	H	0.266
7	H	0.212
8	H	0.212

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

	x	y	z	Total
	0.274	0.035	0.000	0.276
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.381	-0.713	0.000
y	-0.713	-29.386	0.000
z	0.000	0.000	-29.924

Traceless
	x	y	z
x	-8.726	-0.713	0.000
y	-0.713	4.767	0.000
z	0.000	0.000	3.959

Polar
3z²-r²	7.918
x²-y²	-8.995
xy	-0.713
xz	0.000
yz	0.000

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

	x	y	z
x	6.445	0.438	0.000
y	0.438	4.387	0.000
z	0.000	0.000	3.860

<r²> (average value of r²) Å²

<r²>	135.750
(<r²>)^1/2	11.651

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-638.728573
Energy at 298.15K	-638.733542
HF Energy	-638.728573
Nuclear repulsion energy	159.942001

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3045	10.39
2	A	3100	2995	34.83
3	A	3088	2984	10.39
4	A	3034	2932	32.40
5	A	1513	1462	3.00
6	A	1478	1428	10.10
7	A	1439	1390	13.33
8	A	1351	1306	36.35
9	A	1286	1243	0.55
10	A	1232	1190	1.27
11	A	1102	1065	47.32
12	A	1067	1031	49.78
13	A	974	941	7.13
14	A	858	829	10.96
15	A	661	638	35.44
16	A	465	449	13.66
17	A	286	277	1.15
18	A	132	128	2.23

Unscaled Zero Point Vibrational Energy (zpe) 13107.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 12666.2 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 B3LYP/6-311G*

A	B	C
0.45486	0.10647	0.09354

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.077	0.841	-0.297
C2	1.209	0.411	0.365
Cl3	-1.452	-0.283	0.064
F4	1.689	-0.758	-0.203
H5	-0.374	1.828	0.058
H6	0.035	0.862	-1.380
H7	1.962	1.194	0.214
H8	1.071	0.241	1.436

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5088	1.8124	2.3846	1.0901	1.0888	2.1313	2.1636
C2	1.5088		2.7662	1.3865	2.1464	2.1510	1.0964	1.0927
Cl3	1.8124	2.7662		3.1881	2.3702	2.3680	3.7224	2.9190
F4	2.3846	1.3865	3.1881		3.3188	2.5974	2.0145	2.0169
H5	1.0901	2.1464	2.3702	3.3188		1.7799	2.4257	2.5506
H6	1.0888	2.1510	2.3680	2.5974	1.7799		2.5226	3.0640
H7	2.1313	1.0964	3.7224	2.0145	2.4257	2.5226		1.7873
H8	2.1636	1.0927	2.9190	2.0169	2.5506	3.0640	1.7873

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	110.823	C1	C2	H7	108.752
C1	C2	H8	111.537	C2	C1	Cl3	112.471
C2	C1	H5	110.312	C2	C1	H6	110.765
Cl3	C1	H5	106.843	Cl3	C1	H6	106.751
F4	C2	H7	107.889	F4	C2	H8	108.301
H5	C1	H6	109.548	H7	C2	H8	109.463

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.512
2	C	-0.074
3	Cl	-0.088
4	F	-0.262
5	H	0.253
6	H	0.266
7	H	0.200
8	H	0.217

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

	x	y	z	Total
	1.002	2.749	0.317	2.943
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.974	2.405	0.991
y	2.405	-29.871	-0.479
z	0.991	-0.479	-29.848

Traceless
	x	y	z
x	-4.114	2.405	0.991
y	2.405	2.040	-0.479
z	0.991	-0.479	2.074

Polar
3z²-r²	4.148
x²-y²	-4.103
xy	2.405
xz	0.991
yz	-0.479

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

	x	y	z
x	5.940	1.035	-0.091
y	1.035	4.781	-0.206
z	-0.091	-0.206	4.062

<r²> (average value of r²) Å²

<r²>	118.113
(<r²>)^1/2	10.868

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

using model chemistry: B3LYP/6-311G*

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: B3LYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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