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	-79.734223
Energy at 298.15K	-79.740137
HF Energy	-79.734223
Nuclear repulsion energy	42.246848

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	2925	0.00	221.32	0.01	0.02
2	A_1g	1440	1374	0.00	7.36	0.73	0.85
3	A_1g	1031	984	0.00	8.62	0.30	0.46
4	A_1u	315	301	0.00	0.00	0.00	0.00
5	A_2u	3066	2926	54.56	0.00	0.00	0.00
6	A_2u	1411	1346	1.36	0.00	0.00	0.00
7	E_g	3132	2989	0.00	133.39	0.75	0.86
7	E_g	3132	2989	0.00	133.39	0.75	0.86
8	E_g	1514	1445	0.00	38.14	0.75	0.86
8	E_g	1514	1445	0.00	38.14	0.75	0.86
9	E_g	1224	1168	0.00	2.29	0.75	0.86
9	E_g	1224	1168	0.00	2.29	0.75	0.86
10	E_u	3156	3011	59.56	0.00	0.00	0.00
10	E_u	3156	3011	59.56	0.00	0.00	0.00
11	E_u	1517	1447	9.21	0.00	0.00	0.00
11	E_u	1517	1447	9.21	0.00	0.00	0.00
12	E_u	827	789	5.93	0.00	0.00	0.00
12	E_u	827	789	5.93	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16532.9 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 15777.3 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
2.68568	0.66937	0.66937

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	0.761
C2	0.000	0.000	-0.761
H3	0.000	1.019	1.161
H4	-0.882	-0.509	1.161
H5	0.882	-0.509	1.161
H6	0.000	-1.019	-1.161
H7	-0.882	0.509	-1.161
H8	0.882	0.509	-1.161

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5220	1.0945	1.0945	1.0945	2.1751	2.1751	2.1751
C2	1.5220		2.1751	2.1751	2.1751	1.0945	1.0945	1.0945
H3	1.0945	2.1751		1.7647	1.7647	3.0890	2.5353	2.5353
H4	1.0945	2.1751	1.7647		1.7647	2.5353	2.5353	3.0890
H5	1.0945	2.1751	1.7647	1.7647		2.5353	3.0890	2.5353
H6	2.1751	1.0945	3.0890	2.5353	2.5353		1.7647	1.7647
H7	2.1751	1.0945	2.5353	2.5353	3.0890	1.7647		1.7647
H8	2.1751	1.0945	2.5353	3.0890	2.5353	1.7647	1.7647

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.426	C1	C2	H7	111.426
C1	C2	H8	111.426	C2	C1	H3	111.426
C2	C1	H4	111.426	C2	C1	H5	111.426
H3	C1	H4	107.447	H3	C1	H5	107.447
H4	C1	H5	107.447	H6	C2	H7	107.447
H6	C2	H8	107.447	H7	C2	H8	107.447

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.392
2	C	-0.392
3	H	0.131
4	H	0.131
5	H	0.131
6	H	0.131
7	H	0.131
8	H	0.131

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	-14.648	0.000	0.000
y	0.000	-14.648	0.000
z	0.000	0.000	-15.105

Traceless
	x	y	z
x	0.229	0.000	0.000
y	0.000	0.229	0.000
z	0.000	0.000	-0.457

Polar
3z²-r²	-0.914
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	3.384	0.000	0.000
y	0.000	3.384	0.000
z	0.000	0.000	3.631

<r²> (average value of r²) Å²

<r²>	30.506
(<r²>)^1/2	5.523

Conformer 2 (D3H)

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Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-79.729701
Energy at 298.15K
HF Energy	-79.729701
Nuclear repulsion energy	42.086016

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'	3082	2941	0.00
2	A₁'	1458	1392	0.00
3	A₁'	1030	983	0.00
4	A₁"	306i	292i	0.00
5	A₂"	3075	2934	56.62
6	A₂"	1409	1344	1.23
7	E'	3164	3019	49.25
7	E'	3164	3019	49.23
8	E'	1523	1453	10.55
8	E'	1523	1453	10.55
9	E'	906	865	5.42
9	E'	906	865	5.42
10	E"	3144	3000	0.00
10	E"	3144	3000	0.00
11	E"	1513	1444	0.00
11	E"	1513	1444	0.00
12	E"	1173	1120	0.00
12	E"	1173	1120	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16296.5 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 15551.7 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
2.70881	0.65824	0.65824

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	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.014	1.176
H4	-0.879	-0.507	1.176
H5	0.879	-0.507	1.176
H6	0.000	1.014	-1.176
H7	0.879	-0.507	-1.176
H8	-0.879	-0.507	-1.176

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5353	1.0934	1.0934	1.0934	2.1921	2.1921	2.1921
C2	1.5353		2.1921	2.1921	2.1921	1.0934	1.0934	1.0934
H3	1.0934	2.1921		1.7571	1.7571	2.3511	2.9352	2.9352
H4	1.0934	2.1921	1.7571		1.7571	2.9352	2.9352	2.3511
H5	1.0934	2.1921	1.7571	1.7571		2.9352	2.3511	2.9352
H6	2.1921	1.0934	2.3511	2.9352	2.9352		1.7571	1.7571
H7	2.1921	1.0934	2.9352	2.9352	2.3511	1.7571		1.7571
H8	2.1921	1.0934	2.9352	2.3511	2.9352	1.7571	1.7571

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.905	C1	C2	H7	111.905
C1	C2	H8	111.905	C2	C1	H3	111.905
C2	C1	H4	111.905	C2	C1	H5	111.905
H3	C1	H4	106.932	H3	C1	H5	106.932
H4	C1	H5	106.931	H6	C2	H7	106.932
H6	C2	H8	106.932	H7	C2	H8	106.931

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.401
2	C	-0.401
3	H	0.134
4	H	0.134
5	H	0.134
6	H	0.134
7	H	0.134
8	H	0.134

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	-14.631	0.000	0.000
y	0.000	-14.631	0.000
z	0.000	0.000	-15.042

Traceless
	x	y	z
x	0.206	0.000	0.000
y	0.000	0.206	0.000
z	0.000	0.000	-0.412

Polar
3z²-r²	-0.824
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	3.316	0.000	0.000
y	0.000	3.316	0.000
z	0.000	0.000	3.554

<r²> (average value of r²) Å²

<r²>	30.761
(<r²>)^1/2	5.546

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)