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 HSEh1PBE/6-31G

	hartrees
Energy at 0K	-79.708772
Energy at 298.15K	-79.714709
HF Energy	-79.708772
Nuclear repulsion energy	42.168808

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/6-31G

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	3065	2932	0.00	223.86	0.01	0.02
2	A_1g	1467	1403	0.00	8.93	0.72	0.84
3	A_1g	1042	997	0.00	8.94	0.28	0.44
4	A_1u	306	293	0.00	0.00	0.00	0.00
5	A_2u	3063	2930	60.04	0.00	0.00	0.00
6	A_2u	1465	1401	7.50	0.00	0.00	0.00
7	E_g	3133	2997	0.00	135.68	0.75	0.86
7	E_g	3133	2997	0.00	135.68	0.75	0.86
8	E_g	1550	1483	0.00	45.69	0.75	0.86
8	E_g	1550	1483	0.00	45.69	0.75	0.86
9	E_g	1256	1201	0.00	3.67	0.75	0.86
9	E_g	1256	1201	0.00	3.67	0.75	0.86
10	E_u	3160	3023	69.53	0.00	0.00	0.00
10	E_u	3160	3023	69.53	0.00	0.00	0.00
11	E_u	1553	1486	14.56	0.00	0.00	0.00
11	E_u	1553	1486	14.56	0.00	0.00	0.00
12	E_u	859	822	8.73	0.00	0.00	0.00
12	E_u	859	822	8.73	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16714.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15989.3 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 HSEh1PBE/6-31G

A	B	C
2.67655	0.66635	0.66635

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

Geometric Data calculated at HSEh1PBE/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		1.5268	1.0956	1.0956	1.0956	2.1790	2.1790	2.1790
C2	1.5268		2.1790	2.1790	2.1790	1.0956	1.0956	1.0956
H3	1.0956	2.1790		1.7677	1.7677	3.0928	2.5379	2.5379
H4	1.0956	2.1790	1.7677		1.7677	2.5379	2.5379	3.0928
H5	1.0956	2.1790	1.7677	1.7677		2.5379	3.0928	2.5379
H6	2.1790	1.0956	3.0928	2.5379	2.5379		1.7677	1.7677
H7	2.1790	1.0956	2.5379	2.5379	3.0928	1.7677		1.7677
H8	2.1790	1.0956	2.5379	3.0928	2.5379	1.7677	1.7677

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.325	C1	C2	H7	111.325
C1	C2	H8	111.325	C2	C1	H3	111.325
C2	C1	H4	111.325	C2	C1	H5	111.325
H3	C1	H4	107.556	H3	C1	H5	107.556
H4	C1	H5	107.556	H6	C2	H7	107.556
H6	C2	H8	107.556	H7	C2	H8	107.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.486
2	C	-0.486
3	H	0.162
4	H	0.162
5	H	0.162
6	H	0.162
7	H	0.162
8	H	0.162

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	-14.735	0.000	0.000
y	0.000	-14.735	0.000
z	0.000	0.000	-15.130

Traceless
	x	y	z
x	0.197	0.000	0.000
y	0.000	0.197	0.000
z	0.000	0.000	-0.395

Polar
3z²-r²	-0.790
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	3.295	0.000	0.000
y	0.000	3.295	0.000
z	0.000	0.000	3.466

<r²> (average value of r²) Å²

<r²>	30.627
(<r²>)^1/2	5.534

Conformer 2 (D3H)

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Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-79.704474
Energy at 298.15K
HF Energy	-79.704474
Nuclear repulsion energy	42.028805

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3081	2947	0.00
2	A₁'	1491	1426	0.00
3	A₁'	1037	992	0.00
4	A₁"	298i	285i	0.00
5	A₂"	3071	2937	63.40
6	A₂"	1463	1400	7.89
7	E'	3166	3029	57.65
7	E'	3166	3029	57.63
8	E'	1561	1493	16.44
8	E'	1561	1493	16.44
9	E'	939	898	8.90
9	E'	939	898	8.89
10	E"	3144	3008	0.00
10	E"	3144	3008	0.00
11	E"	1549	1482	0.00
11	E"	1549	1482	0.00
12	E"	1210	1158	0.00
12	E"	1210	1158	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16491.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15776.1 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 HSEh1PBE/6-31G

A	B	C
2.69761	0.65656	0.65656

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

Geometric Data calculated at HSEh1PBE/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	-0.880	-0.508	1.175
H5	0.880	-0.508	1.175
H6	0.000	1.017	-1.175
H7	0.880	-0.508	-1.175
H8	-0.880	-0.508	-1.175

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5384	1.0947	1.0947	1.0947	2.1941	2.1941	2.1941
C2	1.5384		2.1941	2.1941	2.1941	1.0947	1.0947	1.0947
H3	1.0947	2.1941		1.7608	1.7608	2.3504	2.9368	2.9368
H4	1.0947	2.1941	1.7608		1.7608	2.9368	2.9368	2.3504
H5	1.0947	2.1941	1.7608	1.7608		2.9368	2.3504	2.9368
H6	2.1941	1.0947	2.3504	2.9368	2.9368		1.7608	1.7608
H7	2.1941	1.0947	2.9368	2.9368	2.3504	1.7608		1.7608
H8	2.1941	1.0947	2.9368	2.3504	2.9368	1.7608	1.7608

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.772	C1	C2	H7	111.772
C1	C2	H8	111.772	C2	C1	H3	111.772
C2	C1	H4	111.772	C2	C1	H5	111.772
H3	C1	H4	107.075	H3	C1	H5	107.075
H4	C1	H5	107.075	H6	C2	H7	107.075
H6	C2	H8	107.075	H7	C2	H8	107.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.495
2	C	-0.495
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	-14.715	0.000	0.000
y	0.000	-14.715	0.000
z	0.000	0.000	-15.053

Traceless
	x	y	z
x	0.169	0.000	0.000
y	0.000	0.169	0.000
z	0.000	0.000	-0.339

Polar
3z²-r²	-0.677
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	3.220	0.000	0.000
y	0.000	3.220	0.000
z	0.000	0.000	3.374

<r²> (average value of r²) Å²

<r²>	30.848
(<r²>)^1/2	5.554

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)