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/6-31G**

	hartrees
Energy at 0K	-638.654281
Energy at 298.15K	-638.659141
HF Energy	-638.654281
Nuclear repulsion energy	156.176736

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2987	16.24
2	A'	3060	2940	22.93
3	A'	1536	1475	0.82
4	A'	1508	1449	4.61
5	A'	1434	1378	5.21
6	A'	1291	1240	16.21
7	A'	1080	1038	104.45
8	A'	1070	1028	5.07
9	A'	763	733	49.07
10	A'	379	364	1.97
11	A'	240	231	11.65
12	A"	3175	3051	10.34
13	A"	3112	2990	24.13
14	A"	1304	1253	0.00
15	A"	1225	1177	1.23
16	A"	1069	1027	2.53
17	A"	800	769	0.80
18	A"	130	125	9.09

Unscaled Zero Point Vibrational Energy (zpe) 13142.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 12626.9 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/6-31G**

A	B	C
1.00251	0.07860	0.07496

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	0.000
C2	1.009	-0.527	0.000
Cl3	-1.680	-0.058	0.000
F4	2.279	0.037	0.000
H5	0.110	1.230	0.890
H6	0.110	1.230	-0.890
H7	0.894	-1.151	0.892
H8	0.894	-1.151	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5201	1.8084	2.3494	1.0905	1.0905	2.1673	2.1673
C2	1.5201		2.7301	1.3891	2.1654	2.1654	1.0952	1.0952
Cl3	1.8084	2.7301		3.9601	2.3784	2.3784	2.9354	2.9354
F4	2.3494	1.3891	3.9601		2.6306	2.6306	2.0314	2.0314
H5	1.0905	2.1654	2.3784	2.6306		1.7808	2.5072	3.0763
H6	1.0905	2.1654	2.3784	2.6306	1.7808		3.0763	2.5072
H7	2.1673	1.0952	2.9354	2.0314	2.5072	3.0763		1.7844
H8	2.1673	1.0952	2.9354	2.0314	3.0763	2.5072	1.7844

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	107.634	C1	C2	H7	110.881
C1	C2	H8	110.881	C2	C1	Cl3	109.905
C2	C1	H5	111.010	C2	C1	H6	111.010
Cl3	C1	H5	107.664	Cl3	C1	H6	107.664
F4	C2	H7	109.145	F4	C2	H8	109.145
H5	C1	H6	109.471	H7	C2	H8	109.113

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.318
2	C	0.148
3	Cl	-0.083
4	F	-0.315
5	H	0.169
6	H	0.169
7	H	0.115
8	H	0.115

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

	x	y	z	Total
	0.376	0.108	0.000	0.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.993	-0.649	0.000
y	-0.649	-28.704	0.000
z	0.000	0.000	-29.386

Traceless
	x	y	z
x	-7.948	-0.649	0.000
y	-0.649	4.486	0.000
z	0.000	0.000	3.462

Polar
3z²-r²	6.924
x²-y²	-8.289
xy	-0.649
xz	0.000
yz	0.000

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

	x	y	z
x	6.065	0.379	0.000
y	0.379	4.231	0.000
z	0.000	0.000	3.905

<r²> (average value of r²) Å²

<r²>	135.080
(<r²>)^1/2	11.622

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-638.653710
Energy at 298.15K	-638.658678
HF Energy	-638.653710
Nuclear repulsion energy	160.211671

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3040	7.42
2	A	3101	2979	30.02
3	A	3091	2970	11.13
4	A	3030	2911	32.19
5	A	1517	1458	2.59
6	A	1480	1422	9.13
7	A	1439	1382	16.70
8	A	1343	1290	34.85
9	A	1279	1229	0.45
10	A	1228	1180	3.72
11	A	1118	1075	63.44
12	A	1072	1030	18.03
13	A	973	935	5.41
14	A	862	829	7.48
15	A	670	644	32.33
16	A	465	446	13.15
17	A	285	274	0.93
18	A	132	126	1.87

Unscaled Zero Point Vibrational Energy (zpe) 13123.7 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 12609.2 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/6-31G**

A	B	C
0.44897	0.10804	0.09435

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.078	0.850	-0.293
C2	1.216	0.412	0.357
Cl3	-1.443	-0.283	0.065
F4	1.665	-0.771	-0.201
H5	-0.372	1.835	0.076
H6	0.030	0.885	-1.378
H7	1.971	1.192	0.187
H8	1.086	0.271	1.436

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5129	1.8098	2.3819	1.0920	1.0910	2.1324	2.1635
C2	1.5129		2.7637	1.3826	2.1505	2.1544	1.0992	1.0956
Cl3	1.8098	2.7637		3.1571	2.3739	2.3696	3.7213	2.9299
F4	2.3819	1.3826	3.1571		3.3188	2.6077	2.0237	2.0244
H5	1.0920	2.1505	2.3739	3.3188		1.7828	2.4322	2.5343
H6	1.0910	2.1544	2.3696	2.6077	1.7828		2.5125	3.0678
H7	2.1324	1.0992	3.7213	2.0237	2.4322	2.5125		1.7867
H8	2.1635	1.0956	2.9299	2.0244	2.5343	3.0678	1.7867

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	110.613	C1	C2	H7	108.402
C1	C2	H8	111.064	C2	C1	Cl3	112.250
C2	C1	H5	110.243	C2	C1	H6	110.616
Cl3	C1	H5	107.179	Cl3	C1	H6	106.922
F4	C2	H7	108.723	F4	C2	H8	109.001
H5	C1	H6	109.502	H7	C2	H8	108.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.311
2	C	0.148
3	Cl	-0.077
4	F	-0.305
5	H	0.154
6	H	0.170
7	H	0.104
8	H	0.117

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

	x	y	z	Total
	1.021	2.586	0.229	2.790
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.927	2.100	0.931
y	2.100	-29.175	-0.433
z	0.931	-0.433	-29.234

Traceless
	x	y	z
x	-3.722	2.100	0.931
y	2.100	1.905	-0.433
z	0.931	-0.433	1.817

Polar
3z²-r²	3.635
x²-y²	-3.752
xy	2.100
xz	0.931
yz	-0.433

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

	x	y	z
x	5.643	0.898	-0.108
y	0.898	4.640	-0.143
z	-0.108	-0.143	4.011

<r²> (average value of r²) Å²

<r²>	116.895
(<r²>)^1/2	10.812

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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