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)

Jump to S1C2

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-79.723741
Energy at 298.15K	-79.729604
HF Energy	-79.723741
Nuclear repulsion energy	41.993442

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/6-311G**

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	2969	2942	0.00	266.96	0.01	0.01
2	A_1g	1375	1362	0.00	4.15	0.75	0.86
3	A_1g	992	983	0.00	8.33	0.27	0.42
4	A_1u	303	300	0.00	0.00	0.00	0.00
5	A_2u	2971	2943	61.64	0.00	0.00	0.00
6	A_2u	1358	1345	2.04	0.00	0.00	0.00
7	E_g	3023	2995	0.00	149.87	0.75	0.86
7	E_g	3023	2995	0.00	149.87	0.75	0.86
8	E_g	1457	1443	0.00	25.78	0.75	0.86
8	E_g	1457	1443	0.00	25.78	0.75	0.86
9	E_g	1176	1166	0.00	0.58	0.75	0.86
9	E_g	1176	1166	0.00	0.58	0.75	0.86
10	E_u	3048	3020	66.37	0.00	0.00	0.00
10	E_u	3048	3020	66.37	0.00	0.00	0.00
11	E_u	1458	1445	11.17	0.00	0.00	0.00
11	E_u	1458	1445	11.17	0.00	0.00	0.00
12	E_u	802	794	5.62	0.00	0.00	0.00
12	E_u	802	794	5.62	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15946.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15801.0 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/6-311G**

A	B	C
2.65479	0.66130	0.66130

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.025	1.168
H4	-0.887	-0.512	1.168
H5	0.887	-0.512	1.168
H6	0.000	-1.025	-1.168
H7	-0.887	0.512	-1.168
H8	0.887	0.512	-1.168

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5309	1.1011	1.1011	1.1011	2.1886	2.1886	2.1886
C2	1.5309		2.1886	2.1886	2.1886	1.1011	1.1011	1.1011
H3	1.1011	2.1886		1.7749	1.7749	3.1082	2.5516	2.5516
H4	1.1011	2.1886	1.7749		1.7749	2.5516	2.5516	3.1082
H5	1.1011	2.1886	1.7749	1.7749		2.5516	3.1082	2.5516
H6	2.1886	1.1011	3.1082	2.5516	2.5516		1.7749	1.7749
H7	2.1886	1.1011	2.5516	2.5516	3.1082	1.7749		1.7749
H8	2.1886	1.1011	2.5516	3.1082	2.5516	1.7749	1.7749

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.465	C1	C2	H7	111.465
C1	C2	H8	111.465	C2	C1	H3	111.465
C2	C1	H4	111.465	C2	C1	H5	111.465
H3	C1	H4	107.406	H3	C1	H5	107.406
H4	C1	H5	107.406	H6	C2	H7	107.406
H6	C2	H8	107.406	H7	C2	H8	107.406

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.365
2	C	-0.365
3	H	0.122
4	H	0.122
5	H	0.122
6	H	0.122
7	H	0.122
8	H	0.122

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	-15.022	0.000	0.000
y	0.000	-15.022	0.000
z	0.000	0.000	-15.605

Traceless
	x	y	z
x	0.292	0.000	0.000
y	0.000	0.292	0.000
z	0.000	0.000	-0.583

Polar
3z²-r²	-1.167
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	3.729	0.000	0.000
y	0.000	3.729	0.000
z	0.000	0.000	4.146

<r²> (average value of r²) Å²

<r²>	31.026
(<r²>)^1/2	5.570

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-79.719519
Energy at 298.15K
HF Energy	-79.719519
Nuclear repulsion energy	41.835568

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2984	2957	0.00
2	A₁'	1391	1379	0.00
3	A₁'	988	979	0.00
4	A₁"	295i	293i	0.00
5	A₂"	2979	2951	63.51
6	A₂"	1355	1343	2.10
7	E'	3055	3027	54.74
7	E'	3055	3027	54.74
8	E'	1463	1450	13.12
8	E'	1463	1450	13.12
9	E'	871	863	5.13
9	E'	871	863	5.13
10	E"	3033	3006	0.00
10	E"	3033	3006	0.00
11	E"	1455	1442	0.00
11	E"	1455	1442	0.00
12	E"	1126	1116	0.00
12	E"	1126	1116	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15704.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15561.9 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 PBEPBE/6-311G**

A	B	C
2.67749	0.65037	0.65037

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.020	1.183
H4	-0.884	-0.510	1.183
H5	0.884	-0.510	1.183
H6	0.000	1.020	-1.183
H7	0.884	-0.510	-1.183
H8	-0.884	-0.510	-1.183

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5444	1.0999	1.0999	1.0999	2.2054	2.2054	2.2054
C2	1.5444		2.2054	2.2054	2.2054	1.0999	1.0999	1.0999
H3	1.0999	2.2054		1.7674	1.7674	2.3658	2.9531	2.9531
H4	1.0999	2.2054	1.7674		1.7674	2.9531	2.9531	2.3658
H5	1.0999	2.2054	1.7674	1.7674		2.9531	2.3658	2.9531
H6	2.2054	1.0999	2.3658	2.9531	2.9531		1.7674	1.7674
H7	2.2054	1.0999	2.9531	2.9531	2.3658	1.7674		1.7674
H8	2.2054	1.0999	2.9531	2.3658	2.9531	1.7674	1.7674

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.925	C1	C2	H7	111.925
C1	C2	H8	111.925	C2	C1	H3	111.925
C2	C1	H4	111.925	C2	C1	H5	111.925
H3	C1	H4	106.910	H3	C1	H5	106.910
H4	C1	H5	106.910	H6	C2	H7	106.910
H6	C2	H8	106.910	H7	C2	H8	106.910

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.375
2	C	-0.375
3	H	0.125
4	H	0.125
5	H	0.125
6	H	0.125
7	H	0.125
8	H	0.125

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	-15.013	0.000	0.000
y	0.000	-15.013	0.000
z	0.000	0.000	-15.586

Traceless
	x	y	z
x	0.286	0.000	0.000
y	0.000	0.286	0.000
z	0.000	0.000	-0.573

Polar
3z²-r²	-1.145
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	3.660	0.000	0.000
y	0.000	3.660	0.000
z	0.000	0.000	4.057

<r²> (average value of r²) Å²

<r²>	31.294
(<r²>)^1/2	5.594

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBE/6-311G**

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/6-311G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)