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 HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-79.741132
Energy at 298.15K	-79.747047
HF Energy	-79.741132
Nuclear repulsion energy	42.277167

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 HSEh1PBE/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	3051	2928	0.00	242.96	0.01	0.02
2	A_1g	1438	1380	0.00	3.75	0.72	0.83
3	A_1g	1029	987	0.00	9.27	0.28	0.44
4	A_1u	313	300	0.00	0.00	0.00	0.00
5	A_2u	3051	2927	67.37	0.00	0.00	0.00
6	A_2u	1414	1357	4.28	0.00	0.00	0.00
7	E_g	3106	2981	0.00	149.66	0.75	0.86
7	E_g	3106	2981	0.00	149.65	0.75	0.86
8	E_g	1521	1459	0.00	26.65	0.75	0.86
8	E_g	1521	1459	0.00	26.65	0.75	0.86
9	E_g	1225	1176	0.00	0.80	0.75	0.86
9	E_g	1225	1176	0.00	0.80	0.75	0.86
10	E_u	3132	3006	76.65	0.00	0.00	0.00
10	E_u	3132	3006	76.65	0.00	0.00	0.00
11	E_u	1521	1460	14.25	0.00	0.00	0.00
11	E_u	1521	1460	14.25	0.00	0.00	0.00
12	E_u	828	795	5.63	0.00	0.00	0.00
12	E_u	828	795	5.63	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16481.4 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 15815.6 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 HSEh1PBE/6-311G*

A	B	C
2.69355	0.67002	0.67002

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.760
C2	0.000	0.000	-0.760
H3	0.000	1.017	1.162
H4	-0.881	-0.509	1.162
H5	0.881	-0.509	1.162
H6	0.000	-1.017	-1.162
H7	-0.881	0.509	-1.162
H8	0.881	0.509	-1.162

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5205	1.0936	1.0936	1.0936	2.1745	2.1745	2.1745
C2	1.5205		2.1745	2.1745	2.1745	1.0936	1.0936	1.0936
H3	1.0936	2.1745		1.7621	1.7621	3.0881	2.5361	2.5361
H4	1.0936	2.1745	1.7621		1.7621	2.5361	2.5361	3.0881
H5	1.0936	2.1745	1.7621	1.7621		2.5361	3.0881	2.5361
H6	2.1745	1.0936	3.0881	2.5361	2.5361		1.7621	1.7621
H7	2.1745	1.0936	2.5361	2.5361	3.0881	1.7621		1.7621
H8	2.1745	1.0936	2.5361	3.0881	2.5361	1.7621	1.7621

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.526	C1	C2	H7	111.526
C1	C2	H8	111.526	C2	C1	H3	111.526
C2	C1	H4	111.526	C2	C1	H5	111.526
H3	C1	H4	107.341	H3	C1	H5	107.341
H4	C1	H5	107.341	H6	C2	H7	107.341
H6	C2	H8	107.341	H7	C2	H8	107.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.662
2	C	-0.662
3	H	0.221
4	H	0.221
5	H	0.221
6	H	0.221
7	H	0.221
8	H	0.221

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	-14.890	0.000	0.000
y	0.000	-14.890	0.000
z	0.000	0.000	-15.597

Traceless
	x	y	z
x	0.354	0.000	0.000
y	0.000	0.354	0.000
z	0.000	0.000	-0.707

Polar
3z²-r²	-1.414
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	3.533	0.000	0.000
y	0.000	3.533	0.000
z	0.000	0.000	3.887

<r²> (average value of r²) Å²

<r²>	30.688
(<r²>)^1/2	5.540

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-79.736726
Energy at 298.15K
HF Energy	-79.736726
Nuclear repulsion energy	42.116851

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3068	2944	0.00
2	A₁'	1462	1403	0.00
3	A₁'	1028	987	0.00
4	A₁"	302i	290i	0.00
5	A₂"	3059	2936	69.56
6	A₂"	1415	1358	4.30
7	E'	3140	3013	64.64
7	E'	3140	3013	64.62
8	E'	1530	1468	15.68
8	E'	1530	1468	15.68
9	E'	908	871	5.40
9	E'	908	871	5.40
10	E"	3117	2991	0.00
10	E"	3117	2991	0.00
11	E"	1520	1459	0.00
11	E"	1520	1459	0.00
12	E"	1178	1130	0.00
12	E"	1178	1130	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16257.6 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 15600.8 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 HSEh1PBE/6-311G*

A	B	C
2.71849	0.65877	0.65877

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

Geometric Data calculated at HSEh1PBE/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	1.013	1.177
H4	-0.877	-0.506	1.177
H5	0.877	-0.506	1.177
H6	0.000	1.013	-1.177
H7	0.877	-0.506	-1.177
H8	-0.877	-0.506	-1.177

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5338	1.0925	1.0925	1.0925	2.1917	2.1917	2.1917
C2	1.5338		2.1917	2.1917	2.1917	1.0925	1.0925	1.0925
H3	1.0925	2.1917		1.7540	1.7540	2.3536	2.9353	2.9353
H4	1.0925	2.1917	1.7540		1.7540	2.9353	2.9353	2.3536
H5	1.0925	2.1917	1.7540	1.7540		2.9353	2.3536	2.9353
H6	2.1917	1.0925	2.3536	2.9353	2.9353		1.7540	1.7540
H7	2.1917	1.0925	2.9353	2.9353	2.3536	1.7540		1.7540
H8	2.1917	1.0925	2.9353	2.3536	2.9353	1.7540	1.7540

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	112.038	C1	C2	H7	112.038
C1	C2	H8	112.038	C2	C1	H3	112.038
C2	C1	H4	112.038	C2	C1	H5	112.038
H3	C1	H4	106.787	H3	C1	H5	106.787
H4	C1	H5	106.787	H6	C2	H7	106.787
H6	C2	H8	106.787	H7	C2	H8	106.787

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.676
2	C	-0.676
3	H	0.225
4	H	0.225
5	H	0.225
6	H	0.225
7	H	0.225
8	H	0.225

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	-14.887	0.000	0.000
y	0.000	-14.887	0.000
z	0.000	0.000	-15.523

Traceless
	x	y	z
x	0.318	0.000	0.000
y	0.000	0.318	0.000
z	0.000	0.000	-0.635

Polar
3z²-r²	-1.271
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	3.473	0.000	0.000
y	0.000	3.473	0.000
z	0.000	0.000	3.796

<r²> (average value of r²) Å²

<r²>	30.950
(<r²>)^1/2	5.563

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)