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/6-311G**

	hartrees
Energy at 0K	-79.742851
Energy at 298.15K	-79.748764
HF Energy	-79.742851
Nuclear repulsion energy	42.265500

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/6-311G**

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	3049	2926	0.00	260.26	0.01	0.01
2	A_1g	1424	1366	0.00	2.96	0.74	0.85
3	A_1g	1027	985	0.00	9.55	0.27	0.42
4	A_1u	312	299	0.00	0.00	0.00	0.00
5	A_2u	3050	2926	58.59	0.00	0.00	0.00
6	A_2u	1399	1342	2.92	0.00	0.00	0.00
7	E_g	3108	2982	0.00	145.25	0.75	0.86
7	E_g	3108	2982	0.00	145.24	0.75	0.86
8	E_g	1501	1440	0.00	24.51	0.75	0.86
8	E_g	1501	1440	0.00	24.51	0.75	0.86
9	E_g	1215	1166	0.00	0.59	0.75	0.86
9	E_g	1215	1166	0.00	0.59	0.75	0.86
10	E_u	3133	3006	64.42	0.00	0.00	0.00
10	E_u	3133	3006	64.42	0.00	0.00	0.00
11	E_u	1501	1440	11.94	0.00	0.00	0.00
11	E_u	1501	1440	11.94	0.00	0.00	0.00
12	E_u	824	791	5.52	0.00	0.00	0.00
12	E_u	824	791	5.52	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16411.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15745.5 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 PBE1PBE/6-311G**

A	B	C
2.68881	0.66982	0.66982

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
H3	0.000	1.018	1.160
H4	-0.882	-0.509	1.160
H5	0.882	-0.509	1.160
H6	0.000	-1.018	-1.160
H7	-0.882	0.509	-1.160
H8	0.882	0.509	-1.160

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5216	1.0938	1.0938	1.0938	2.1743	2.1743	2.1743
C2	1.5216		2.1743	2.1743	2.1743	1.0938	1.0938	1.0938
H3	1.0938	2.1743		1.7636	1.7636	3.0875	2.5342	2.5342
H4	1.0938	2.1743	1.7636		1.7636	2.5342	2.5342	3.0875
H5	1.0938	2.1743	1.7636	1.7636		2.5342	3.0875	2.5342
H6	2.1743	1.0938	3.0875	2.5342	2.5342		1.7636	1.7636
H7	2.1743	1.0938	2.5342	2.5342	3.0875	1.7636		1.7636
H8	2.1743	1.0938	2.5342	3.0875	2.5342	1.7636	1.7636

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.423	C1	C2	H7	111.423
C1	C2	H8	111.423	C2	C1	H3	111.423
C2	C1	H4	111.423	C2	C1	H5	111.423
H3	C1	H4	107.451	H3	C1	H5	107.451
H4	C1	H5	107.451	H6	C2	H7	107.451
H6	C2	H8	107.451	H7	C2	H8	107.451

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.367
2	C	-0.367
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	-14.855	0.000	0.000
y	0.000	-14.855	0.000
z	0.000	0.000	-15.467

Traceless
	x	y	z
x	0.306	0.000	0.000
y	0.000	0.306	0.000
z	0.000	0.000	-0.612

Polar
3z²-r²	-1.224
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	3.609	0.000	0.000
y	0.000	3.609	0.000
z	0.000	0.000	3.988

<r²> (average value of r²) Å²

<r²>	30.651
(<r²>)^1/2	5.536

Conformer 2 (D3H)

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Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-79.738431
Energy at 298.15K
HF Energy	-79.738431
Nuclear repulsion energy	42.111181

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3065	2940	0.00
2	A₁'	1439	1380	0.00
3	A₁'	1025	984	0.00
4	A₁"	303i	291i	0.00
5	A₂"	3057	2933	61.35
6	A₂"	1397	1340	2.94
7	E'	3140	3012	53.12
7	E'	3140	3012	53.12
8	E'	1507	1446	14.09
8	E'	1507	1446	14.09
9	E'	896	860	5.02
9	E'	896	860	5.02
10	E"	3118	2991	0.00
10	E"	3118	2991	0.00
11	E"	1498	1437	0.00
11	E"	1498	1437	0.00
12	E"	1165	1118	0.00
12	E"	1165	1118	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16163.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15507.3 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/6-311G**

A	B	C
2.71187	0.65901	0.65901

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
C2	0.000	0.000	-0.767
H3	0.000	1.014	1.175
H4	-0.878	-0.507	1.175
H5	0.878	-0.507	1.175
H6	0.000	1.014	-1.175
H7	0.878	-0.507	-1.175
H8	-0.878	-0.507	-1.175

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5345	1.0927	1.0927	1.0927	2.1907	2.1907	2.1907
C2	1.5345		2.1907	2.1907	2.1907	1.0927	1.0927	1.0927
H3	1.0927	2.1907		1.7561	1.7561	2.3494	2.9332	2.9332
H4	1.0927	2.1907	1.7561		1.7561	2.9332	2.9332	2.3494
H5	1.0927	2.1907	1.7561	1.7561		2.9332	2.3494	2.9332
H6	2.1907	1.0927	2.3494	2.9332	2.9332		1.7561	1.7561
H7	2.1907	1.0927	2.9332	2.9332	2.3494	1.7561		1.7561
H8	2.1907	1.0927	2.9332	2.3494	2.9332	1.7561	1.7561

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.893	C1	C2	H7	111.893
C1	C2	H8	111.893	C2	C1	H3	111.893
C2	C1	H4	111.893	C2	C1	H5	111.893
H3	C1	H4	106.945	H3	C1	H5	106.945
H4	C1	H5	106.945	H6	C2	H7	106.945
H6	C2	H8	106.945	H7	C2	H8	106.945

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.379
2	C	-0.379
3	H	0.126
4	H	0.126
5	H	0.126
6	H	0.126
7	H	0.126
8	H	0.126

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	-14.847	0.000	0.000
y	0.000	-14.847	0.000
z	0.000	0.000	-15.444

Traceless
	x	y	z
x	0.299	0.000	0.000
y	0.000	0.299	0.000
z	0.000	0.000	-0.597

Polar
3z²-r²	-1.194
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	3.544	0.000	0.000
y	0.000	3.544	0.000
z	0.000	0.000	3.905

<r²> (average value of r²) Å²

<r²>	30.909
(<r²>)^1/2	5.560

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)