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 HF/CEP-31G*

	hartrees
Energy at 0K	-14.465626
Energy at 298.15K	-14.471603
HF Energy	-14.465626
Nuclear repulsion energy	26.478156

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 HF/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	3220	2891	0.00	302.20	0.03	0.05
2	A_1g	1565	1406	0.00	5.02	0.14	0.25
3	A_1g	1062	953	0.00	19.74	0.33	0.49
4	A_1u	322	289	0.00	0.00	0.00	0.00
5	A_2u	3209	2882	102.15	0.00	0.00	0.00
6	A_2u	1517	1362	0.04	0.00	0.00	0.00
7	E_g	3262	2929	0.00	148.38	0.75	0.86
7	E_g	3262	2929	0.00	148.38	0.75	0.86
8	E_g	1624	1459	0.00	37.79	0.75	0.86
8	E_g	1624	1459	0.00	37.79	0.75	0.86
9	E_g	1318	1184	0.00	6.17	0.75	0.86
9	E_g	1318	1184	0.00	6.17	0.75	0.86
10	E_u	3287	2952	165.35	0.00	0.00	0.00
10	E_u	3287	2952	165.35	0.00	0.00	0.00
11	E_u	1629	1463	6.16	0.00	0.00	0.00
11	E_u	1629	1463	6.16	0.00	0.00	0.00
12	E_u	869	780	2.62	0.00	0.00	0.00
12	E_u	869	780	2.62	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17435.5 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 15657.1 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 HF/CEP-31G*

A	B	C
2.68105	0.65830	0.65830

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

Geometric Data calculated at HF/CEP-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
H3	0.000	1.020	1.164
H4	-0.883	-0.510	1.164
H5	0.883	-0.510	1.164
H6	0.000	-1.020	-1.164
H7	-0.883	0.510	-1.164
H8	0.883	0.510	-1.164

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5422	1.0928	1.0928	1.0928	2.1873	2.1873	2.1873
C2	1.5422		2.1873	2.1873	2.1873	1.0928	1.0928	1.0928
H3	1.0928	2.1873		1.7662	1.7662	3.0949	2.5415	2.5415
H4	1.0928	2.1873	1.7662		1.7662	2.5415	2.5415	3.0949
H5	1.0928	2.1873	1.7662	1.7662		2.5415	3.0949	2.5415
H6	2.1873	1.0928	3.0949	2.5415	2.5415		1.7662	1.7662
H7	2.1873	1.0928	2.5415	2.5415	3.0949	1.7662		1.7662
H8	2.1873	1.0928	2.5415	3.0949	2.5415	1.7662	1.7662

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.070	C1	C2	H7	111.070
C1	C2	H8	111.070	C2	C1	H3	111.070
C2	C1	H4	111.070	C2	C1	H5	111.070
H3	C1	H4	107.826	H3	C1	H5	107.826
H4	C1	H5	107.826	H6	C2	H7	107.826
H6	C2	H8	107.826	H7	C2	H8	107.826

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.307
2	C	-0.307
3	H	0.102
4	H	0.102
5	H	0.102
6	H	0.102
7	H	0.102
8	H	0.102

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	-14.646	0.000	0.000
y	0.000	-14.646	0.000
z	0.000	0.000	-15.569

Traceless
	x	y	z
x	0.462	0.000	0.000
y	0.000	0.462	0.000
z	0.000	0.000	-0.924

Polar
3z²-r²	-1.848
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	3.013	0.000	0.000
y	0.000	3.013	0.000
z	0.000	0.000	3.499

<r²> (average value of r²) Å²

<r²>	28.465
(<r²>)^1/2	5.335

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-14.460999
Energy at 298.15K
HF Energy	-14.460999
Nuclear repulsion energy	26.393208

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3232	2902	0.00
2	A₁'	1583	1421	0.00
3	A₁'	1062	954	0.00
4	A₁"	307i	276i	0.00
5	A₂"	3216	2888	112.87
6	A₂"	1517	1362	0.06
7	E'	3294	2958	145.23
7	E'	3294	2958	145.23
8	E'	1634	1467	8.08
8	E'	1634	1467	8.08
9	E'	948	851	2.72
9	E'	948	851	2.72
10	E"	3268	2935	0.00
10	E"	3268	2935	0.00
11	E"	1624	1459	0.00
11	E"	1624	1459	0.00
12	E"	1278	1147	0.00
12	E"	1278	1147	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17196.9 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 15442.9 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 HF/CEP-31G*

A	B	C
2.70364	0.64714	0.64714

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

Geometric Data calculated at HF/CEP-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
C2	0.000	0.000	-0.778
H3	0.000	1.015	1.179
H4	-0.879	-0.508	1.179
H5	0.879	-0.508	1.179
H6	0.000	1.015	-1.179
H7	0.879	-0.508	-1.179
H8	-0.879	-0.508	-1.179

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5561	1.0917	1.0917	1.0917	2.2047	2.2047	2.2047
C2	1.5561		2.2047	2.2047	2.2047	1.0917	1.0917	1.0917
H3	1.0917	2.2047		1.7588	1.7588	2.3578	2.9415	2.9415
H4	1.0917	2.2047	1.7588		1.7588	2.9415	2.9415	2.3578
H5	1.0917	2.2047	1.7588	1.7588		2.9415	2.3578	2.9415
H6	2.2047	1.0917	2.3578	2.9415	2.9415		1.7588	1.7588
H7	2.2047	1.0917	2.9415	2.9415	2.3578	1.7588		1.7588
H8	2.2047	1.0917	2.9415	2.3578	2.9415	1.7588	1.7588

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.542	C1	C2	H7	111.542
C1	C2	H8	111.542	C2	C1	H3	111.542
C2	C1	H4	111.542	C2	C1	H5	111.542
H3	C1	H4	107.324	H3	C1	H5	107.324
H4	C1	H5	107.324	H6	C2	H7	107.324
H6	C2	H8	107.324	H7	C2	H8	107.324

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.332
2	C	-0.332
3	H	0.111
4	H	0.111
5	H	0.111
6	H	0.111
7	H	0.111
8	H	0.111

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	-14.639	0.000	0.000
y	0.000	-14.639	0.000
z	0.000	0.000	-15.578

Traceless
	x	y	z
x	0.469	0.000	0.000
y	0.000	0.469	0.000
z	0.000	0.000	-0.939

Polar
3z²-r²	-1.877
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	2.978	0.000	0.000
y	0.000	2.978	0.000
z	0.000	0.000	3.416

<r²> (average value of r²) Å²

<r²>	28.707
(<r²>)^1/2	5.358

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HF/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: HF/CEP-31G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)