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 PBEPBE/6-31G

	hartrees
Energy at 0K	-79.684336
Energy at 298.15K	-79.690230
HF Energy	-79.684336
Nuclear repulsion energy	41.863867

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 PBEPBE/6-31G

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	2982	2941	0.00	223.46	0.01	0.02
2	A_1g	1417	1398	0.00	11.36	0.69	0.82
3	A_1g	1007	994	0.00	7.16	0.28	0.44
4	A_1u	302	298	0.00	0.00	0.00	0.00
5	A_2u	2981	2940	62.59	0.00	0.00	0.00
6	A_2u	1417	1397	4.69	0.00	0.00	0.00
7	E_g	3047	3005	0.00	134.43	0.75	0.86
7	E_g	3047	3005	0.00	134.43	0.75	0.86
8	E_g	1505	1484	0.00	46.76	0.75	0.86
8	E_g	1505	1484	0.00	46.76	0.75	0.86
9	E_g	1214	1197	0.00	3.82	0.75	0.86
9	E_g	1214	1197	0.00	3.82	0.75	0.86
10	E_u	3075	3033	72.74	0.00	0.00	0.00
10	E_u	3075	3033	72.74	0.00	0.00	0.00
11	E_u	1508	1487	12.96	0.00	0.00	0.00
11	E_u	1508	1487	12.96	0.00	0.00	0.00
12	E_u	833	822	8.87	0.00	0.00	0.00
12	E_u	833	822	8.87	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16234.7 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 16010.6 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 PBEPBE/6-31G

A	B	C
2.63537	0.65730	0.65730

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.029	1.170
H4	-0.891	-0.514	1.170
H5	0.891	-0.514	1.170
H6	0.000	-1.029	-1.170
H7	-0.891	0.514	-1.170
H8	0.891	0.514	-1.170

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5366	1.1043	1.1043	1.1043	2.1945	2.1945	2.1945
C2	1.5366		2.1945	2.1945	2.1945	1.1043	1.1043	1.1043
H3	1.1043	2.1945		1.7814	1.7814	3.1160	2.5565	2.5565
H4	1.1043	2.1945	1.7814		1.7814	2.5565	2.5565	3.1160
H5	1.1043	2.1945	1.7814	1.7814		2.5565	3.1160	2.5565
H6	2.1945	1.1043	3.1160	2.5565	2.5565		1.7814	1.7814
H7	2.1945	1.1043	2.5565	2.5565	3.1160	1.7814		1.7814
H8	2.1945	1.1043	2.5565	3.1160	2.5565	1.7814	1.7814

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.346	C1	C2	H7	111.346
C1	C2	H8	111.346	C2	C1	H3	111.346
C2	C1	H4	111.346	C2	C1	H5	111.346
H3	C1	H4	107.533	H3	C1	H5	107.533
H4	C1	H5	107.533	H6	C2	H7	107.533
H6	C2	H8	107.533	H7	C2	H8	107.533

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.454
2	C	-0.454
3	H	0.151
4	H	0.151
5	H	0.151
6	H	0.151
7	H	0.151
8	H	0.151

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	-14.769	0.000	0.000
y	0.000	-14.769	0.000
z	0.000	0.000	-15.135

Traceless
	x	y	z
x	0.183	0.000	0.000
y	0.000	0.183	0.000
z	0.000	0.000	-0.366

Polar
3z²-r²	-0.733
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	3.356	0.000	0.000
y	0.000	3.356	0.000
z	0.000	0.000	3.564

<r²> (average value of r²) Å²

<r²>	30.948
(<r²>)^1/2	5.563

Conformer 2 (D3H)

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Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-79.680100
Energy at 298.15K
HF Energy	-79.680100
Nuclear repulsion energy	41.711240

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2997	2955	0.00
2	A₁'	1441	1421	0.00
3	A₁'	1000	986	0.00
4	A₁"	295i	291i	0.00
5	A₂"	2988	2947	65.50
6	A₂"	1414	1395	5.09
7	E'	3080	3038	60.14
7	E'	3080	3038	60.14
8	E'	1515	1494	14.79
8	E'	1515	1494	14.79
9	E'	910	897	9.11
9	E'	910	897	9.11
10	E"	3057	3015	0.00
10	E"	3057	3015	0.00
11	E"	1505	1484	0.00
11	E"	1505	1484	0.00
12	E"	1166	1150	0.00
12	E"	1166	1150	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16004.4 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 15783.5 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 PBEPBE/6-31G

A	B	C
2.65639	0.64686	0.64686

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
C2	0.000	0.000	-0.775
H3	0.000	1.024	1.184
H4	-0.887	-0.512	1.184
H5	0.887	-0.512	1.184
H6	0.000	1.024	-1.184
H7	0.887	-0.512	-1.184
H8	-0.887	-0.512	-1.184

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5496	1.1033	1.1033	1.1033	2.2107	2.2107	2.2107
C2	1.5496		2.2107	2.2107	2.2107	1.1033	1.1033	1.1033
H3	1.1033	2.2107		1.7744	1.7744	2.3686	2.9595	2.9595
H4	1.1033	2.2107	1.7744		1.7744	2.9595	2.9595	2.3686
H5	1.1033	2.2107	1.7744	1.7744		2.9595	2.3686	2.9595
H6	2.2107	1.1033	2.3686	2.9595	2.9595		1.7744	1.7744
H7	2.2107	1.1033	2.9595	2.9595	2.3686	1.7744		1.7744
H8	2.2107	1.1033	2.9595	2.3686	2.9595	1.7744	1.7744

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.789	C1	C2	H7	111.789
C1	C2	H8	111.789	C2	C1	H3	111.789
C2	C1	H4	111.789	C2	C1	H5	111.789
H3	C1	H4	107.057	H3	C1	H5	107.057
H4	C1	H5	107.057	H6	C2	H7	107.057
H6	C2	H8	107.057	H7	C2	H8	107.057

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.462
2	C	-0.462
3	H	0.154
4	H	0.154
5	H	0.154
6	H	0.154
7	H	0.154
8	H	0.154

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	-14.749	0.000	0.000
y	0.000	-14.749	0.000
z	0.000	0.000	-15.063

Traceless
	x	y	z
x	0.157	0.000	0.000
y	0.000	0.157	0.000
z	0.000	0.000	-0.314

Polar
3z²-r²	-0.629
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	3.276	0.000	0.000
y	0.000	3.276	0.000
z	0.000	0.000	3.466

<r²> (average value of r²) Å²

<r²>	31.193
(<r²>)^1/2	5.585

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBE/6-31G

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: PBEPBE/6-31G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)