CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A_1g
1	2	no	D3H	¹A₁^'

Conformer 1 (D3D)

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Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-14.893897
Energy at 298.15K	-14.899771
HF Energy	-14.893897
Nuclear repulsion energy	26.190298

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3034	2938	0.00	305.45	0.02	0.04
2	A_1g	1431	1386	0.00	5.55	0.46	0.63
3	A_1g	1007	975	0.00	18.52	0.31	0.47
4	A_1u	288	279	0.00	0.00	0.00	0.00
5	A_2u	3028	2932	91.14	0.00	0.00	0.00
6	A_2u	1421	1376	8.56	0.00	0.00	0.00
7	E_g	3094	2996	0.00	142.68	0.75	0.86
7	E_g	3094	2996	0.00	142.69	0.75	0.86
8	E_g	1513	1465	0.00	42.21	0.75	0.86
8	E_g	1513	1465	0.00	42.21	0.75	0.86
9	E_g	1220	1181	0.00	7.82	0.75	0.86
9	E_g	1220	1181	0.00	7.82	0.75	0.86
10	E_u	3124	3025	153.55	0.00	0.00	0.00
10	E_u	3124	3025	153.61	0.00	0.00	0.00
11	E_u	1517	1469	16.70	0.00	0.00	0.00
11	E_u	1517	1469	16.69	0.00	0.00	0.00
12	E_u	827	801	11.00	0.00	0.00	0.00
12	E_u	827	801	11.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16399.5 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 15881.2 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/CEP-31G

A	B	C
2.62295	0.64478	0.64478

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
C2	0.000	0.000	-0.779
H3	0.000	1.031	1.178
H4	-0.893	-0.515	1.178
H5	0.893	-0.515	1.178
H6	0.000	-1.031	-1.178
H7	-0.893	0.515	-1.178
H8	0.893	0.515	-1.178

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5571	1.1055	1.1055	1.1055	2.2111	2.2111	2.2111
C2	1.5571		2.2111	2.2111	2.2111	1.1055	1.1055	1.1055
H3	1.1055	2.2111		1.7856	1.7856	3.1302	2.5709	2.5709
H4	1.1055	2.2111	1.7856		1.7856	2.5709	2.5709	3.1302
H5	1.1055	2.2111	1.7856	1.7856		2.5709	3.1302	2.5709
H6	2.2111	1.1055	3.1302	2.5709	2.5709		1.7856	1.7856
H7	2.2111	1.1055	2.5709	2.5709	3.1302	1.7856		1.7856
H8	2.2111	1.1055	2.5709	3.1302	2.5709	1.7856	1.7856

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.159	C1	C2	H7	111.159
C1	C2	H8	111.159	C2	C1	H3	111.159
C2	C1	H4	111.159	C2	C1	H5	111.159
H3	C1	H4	107.732	H3	C1	H5	107.732
H4	C1	H5	107.732	H6	C2	H7	107.732
H6	C2	H8	107.732	H7	C2	H8	107.732

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.412
2	C	-0.412
3	H	0.137
4	H	0.137
5	H	0.137
6	H	0.137
7	H	0.137
8	H	0.137

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.526	0.000	0.000
y	0.000	-14.526	0.000
z	0.000	0.000	-15.249

Traceless
	x	y	z
x	0.362	0.000	0.000
y	0.000	0.362	0.000
z	0.000	0.000	-0.723

Polar
3z²-r²	-1.447
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	3.073	0.000	0.000
y	0.000	3.074	0.000
z	0.000	0.000	3.621

<r²> (average value of r²) Å²

<r²>	28.769
(<r²>)^1/2	5.364

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-14.890087
Energy at 298.15K
HF Energy	-14.890087
Nuclear repulsion energy	26.118096

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3047	2951	0.00
2	A₁'	1457	1411	0.00
3	A₁'	1003	972	0.00
4	A₁"	277i	268i	0.00
5	A₂"	3034	2938	97.80
6	A₂"	1422	1377	10.14
7	E'	3129	3030	137.51
7	E'	3129	3030	137.55
8	E'	1523	1475	18.95
8	E'	1523	1475	18.95
9	E'	899	871	12.11
9	E'	899	871	12.11
10	E"	3100	3002	0.00
10	E"	3100	3002	0.00
11	E"	1513	1465	0.00
11	E"	1513	1465	0.00
12	E"	1182	1144	0.00
12	E"	1182	1144	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16188.6 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 15677.1 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/CEP-31G

A	B	C
2.64405	0.63515	0.63515

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.785
C2	0.000	0.000	-0.785
H3	0.000	1.027	1.191
H4	-0.889	-0.513	1.191
H5	0.889	-0.513	1.191
H6	0.000	1.027	-1.191
H7	0.889	-0.513	-1.191
H8	-0.889	-0.513	-1.191

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5690	1.1045	1.1045	1.1045	2.2267	2.2267	2.2267
C2	1.5690		2.2267	2.2267	2.2267	1.1045	1.1045	1.1045
H3	1.1045	2.2267		1.7785	1.7785	2.3827	2.9732	2.9732
H4	1.1045	2.2267	1.7785		1.7785	2.9732	2.9732	2.3827
H5	1.1045	2.2267	1.7785	1.7785		2.9732	2.3827	2.9732
H6	2.2267	1.1045	2.3827	2.9732	2.9732		1.7785	1.7785
H7	2.2267	1.1045	2.9732	2.9732	2.3827	1.7785		1.7785
H8	2.2267	1.1045	2.9732	2.3827	2.9732	1.7785	1.7785

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.613	C1	C2	H7	111.613
C1	C2	H8	111.613	C2	C1	H3	111.613
C2	C1	H4	111.613	C2	C1	H5	111.613
H3	C1	H4	107.247	H3	C1	H5	107.247
H4	C1	H5	107.247	H6	C2	H7	107.247
H6	C2	H8	107.247	H7	C2	H8	107.247

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.436
2	C	-0.436
3	H	0.145
4	H	0.145
5	H	0.145
6	H	0.145
7	H	0.145
8	H	0.145

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.523	0.000	0.000
y	0.000	-14.523	0.000
z	0.000	0.000	-15.236

Traceless
	x	y	z
x	0.357	0.000	0.000
y	0.000	0.357	0.000
z	0.000	0.000	-0.713

Polar
3z²-r²	-1.427
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	3.024	0.000	0.000
y	0.000	3.024	0.000
z	0.000	0.000	3.508

<r²> (average value of r²) Å²

<r²>	28.985
(<r²>)^1/2	5.384

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYP/CEP-31G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

	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 C2H6 (Ethane)

using model chemistry: B3LYP/CEP-31G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)