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 PBE1PBE/6-31G

	hartrees
Energy at 0K	-79.702586
Energy at 298.15K	-79.708523
HF Energy	-79.702586
Nuclear repulsion energy	42.165077

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 PBE1PBE/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	3067	2932	0.00	223.09	0.01	0.02
2	A_1g	1467	1402	0.00	8.80	0.72	0.84
3	A_1g	1043	997	0.00	8.96	0.28	0.44
4	A_1u	306	292	0.00	0.00	0.00	0.00
5	A_2u	3065	2929	58.67	0.00	0.00	0.00
6	A_2u	1464	1400	8.05	0.00	0.00	0.00
7	E_g	3135	2997	0.00	135.22	0.75	0.86
7	E_g	3135	2997	0.00	135.22	0.75	0.86
8	E_g	1550	1482	0.00	45.53	0.75	0.86
8	E_g	1550	1482	0.00	45.53	0.75	0.86
9	E_g	1255	1200	0.00	3.65	0.75	0.86
9	E_g	1255	1200	0.00	3.65	0.75	0.86
10	E_u	3162	3023	67.18	0.00	0.00	0.00
10	E_u	3162	3023	67.18	0.00	0.00	0.00
11	E_u	1552	1484	14.96	0.00	0.00	0.00
11	E_u	1552	1484	14.96	0.00	0.00	0.00
12	E_u	860	822	8.96	0.00	0.00	0.00
12	E_u	860	822	8.97	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16720.1 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 15982.8 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 PBE1PBE/6-31G

A	B	C
2.67574	0.66626	0.66626

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.021	1.162
H4	-0.884	-0.510	1.162
H5	0.884	-0.510	1.162
H6	0.000	-1.021	-1.162
H7	-0.884	0.510	-1.162
H8	0.884	0.510	-1.162

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5270	1.0957	1.0957	1.0957	2.1791	2.1791	2.1791
C2	1.5270		2.1791	2.1791	2.1791	1.0957	1.0957	1.0957
H3	1.0957	2.1791		1.7679	1.7679	3.0930	2.5379	2.5379
H4	1.0957	2.1791	1.7679		1.7679	2.5379	2.5379	3.0930
H5	1.0957	2.1791	1.7679	1.7679		2.5379	3.0930	2.5379
H6	2.1791	1.0957	3.0930	2.5379	2.5379		1.7679	1.7679
H7	2.1791	1.0957	2.5379	2.5379	3.0930	1.7679		1.7679
H8	2.1791	1.0957	2.5379	3.0930	2.5379	1.7679	1.7679

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.318	C1	C2	H7	111.318
C1	C2	H8	111.318	C2	C1	H3	111.318
C2	C1	H4	111.318	C2	C1	H5	111.318
H3	C1	H4	107.563	H3	C1	H5	107.563
H4	C1	H5	107.563	H6	C2	H7	107.563
H6	C2	H8	107.563	H7	C2	H8	107.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.494
2	C	-0.494
3	H	0.165
4	H	0.165
5	H	0.165
6	H	0.165
7	H	0.165
8	H	0.165

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	-14.730	0.000	0.000
y	0.000	-14.730	0.000
z	0.000	0.000	-15.127

Traceless
	x	y	z
x	0.199	0.000	0.000
y	0.000	0.199	0.000
z	0.000	0.000	-0.397

Polar
3z²-r²	-0.794
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	3.292	0.000	0.000
y	0.000	3.292	0.000
z	0.000	0.000	3.464

<r²> (average value of r²) Å²

<r²>	30.628
(<r²>)^1/2	5.534

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-79.698303
Energy at 298.15K
HF Energy	-79.698303
Nuclear repulsion energy	42.025771

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3081	2945	0.00
2	A₁'	1491	1425	0.00
3	A₁'	1039	993	0.00
4	A₁"	298i	285i	0.00
5	A₂"	3071	2935	61.74
6	A₂"	1462	1398	8.48
7	E'	3167	3027	55.33
7	E'	3167	3027	55.33
8	E'	1561	1492	16.85
8	E'	1561	1492	16.85
9	E'	938	897	9.12
9	E'	938	897	9.12
10	E"	3145	3006	0.00
10	E"	3145	3006	0.00
11	E"	1549	1481	0.00
11	E"	1549	1481	0.00
12	E"	1210	1157	0.00
12	E"	1210	1157	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16492.1 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 15764.8 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 PBE1PBE/6-31G

A	B	C
2.69683	0.65652	0.65652

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
H3	0.000	1.017	1.175
H4	-0.881	-0.508	1.175
H5	0.881	-0.508	1.175
H6	0.000	1.017	-1.175
H7	0.881	-0.508	-1.175
H8	-0.881	-0.508	-1.175

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5384	1.0948	1.0948	1.0948	2.1942	2.1942	2.1942
C2	1.5384		2.1942	2.1942	2.1942	1.0948	1.0948	1.0948
H3	1.0948	2.1942		1.7610	1.7610	2.3504	2.9369	2.9369
H4	1.0948	2.1942	1.7610		1.7610	2.9369	2.9369	2.3504
H5	1.0948	2.1942	1.7610	1.7610		2.9369	2.3504	2.9369
H6	2.1942	1.0948	2.3504	2.9369	2.9369		1.7610	1.7610
H7	2.1942	1.0948	2.9369	2.9369	2.3504	1.7610		1.7610
H8	2.1942	1.0948	2.9369	2.3504	2.9369	1.7610	1.7610

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.767	C1	C2	H7	111.767
C1	C2	H8	111.767	C2	C1	H3	111.767
C2	C1	H4	111.767	C2	C1	H5	111.767
H3	C1	H4	107.081	H3	C1	H5	107.081
H4	C1	H5	107.081	H6	C2	H7	107.081
H6	C2	H8	107.081	H7	C2	H8	107.081

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.503
2	C	-0.503
3	H	0.168
4	H	0.168
5	H	0.168
6	H	0.168
7	H	0.168
8	H	0.168

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	-14.710	0.000	0.000
y	0.000	-14.710	0.000
z	0.000	0.000	-15.048

Traceless
	x	y	z
x	0.169	0.000	0.000
y	0.000	0.169	0.000
z	0.000	0.000	-0.338

Polar
3z²-r²	-0.676
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	3.216	0.000	0.000
y	0.000	3.216	0.000
z	0.000	0.000	3.371

<r²> (average value of r²) Å²

<r²>	30.847
(<r²>)^1/2	5.554

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)