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 HF/6-31G

	hartrees
Energy at 0K	-79.197572
Energy at 298.15K	-79.203584
HF Energy	-79.197572
Nuclear repulsion energy	42.381887

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 HF/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	3191	2881	0.00	239.14	0.02	0.04
2	A_1g	1582	1428	0.00	5.00	0.75	0.86
3	A_1g	1064	961	0.00	16.12	0.29	0.45
4	A_1u	314	283	0.00	0.00	0.00	0.00
5	A_2u	3183	2874	72.15	0.00	0.00	0.00
6	A_2u	1582	1429	4.56	0.00	0.00	0.00
7	E_g	3239	2924	0.00	154.30	0.75	0.86
7	E_g	3239	2924	0.00	154.30	0.75	0.86
8	E_g	1660	1498	0.00	46.78	0.75	0.86
8	E_g	1660	1498	0.00	46.78	0.75	0.86
9	E_g	1357	1225	0.00	4.31	0.75	0.86
9	E_g	1357	1225	0.00	4.31	0.75	0.86
10	E_u	3266	2949	96.60	0.00	0.00	0.00
10	E_u	3266	2949	96.60	0.00	0.00	0.00
11	E_u	1663	1502	10.62	0.00	0.00	0.00
11	E_u	1663	1502	10.62	0.00	0.00	0.00
12	E_u	920	831	5.13	0.00	0.00	0.00
12	E_u	920	831	5.13	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17561.7 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 15856.5 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 HF/6-31G

A	B	C
2.72695	0.66840	0.66840

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

Geometric Data calculated at HF/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.011	1.157
H4	-0.876	-0.506	1.157
H5	0.876	-0.506	1.157
H6	0.000	-1.011	-1.157
H7	-0.876	0.506	-1.157
H8	0.876	0.506	-1.157

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5295	1.0845	1.0845	1.0845	2.1714	2.1714	2.1714
C2	1.5295		2.1714	2.1714	2.1714	1.0845	1.0845	1.0845
H3	1.0845	2.1714		1.7513	1.7513	3.0729	2.5251	2.5251
H4	1.0845	2.1714	1.7513		1.7513	2.5251	2.5251	3.0729
H5	1.0845	2.1714	1.7513	1.7513		2.5251	3.0729	2.5251
H6	2.1714	1.0845	3.0729	2.5251	2.5251		1.7513	1.7513
H7	2.1714	1.0845	2.5251	2.5251	3.0729	1.7513		1.7513
H8	2.1714	1.0845	2.5251	3.0729	2.5251	1.7513	1.7513

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.198	C1	C2	H7	111.198
C1	C2	H8	111.198	C2	C1	H3	111.198
C2	C1	H4	111.198	C2	C1	H5	111.198
H3	C1	H4	107.691	H3	C1	H5	107.691
H4	C1	H5	107.691	H6	C2	H7	107.691
H6	C2	H8	107.691	H7	C2	H8	107.691

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.453
2	C	-0.453
3	H	0.151
4	H	0.151
5	H	0.151
6	H	0.151
7	H	0.151
8	H	0.151

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	0.000	0.000	0.000	0.000
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.040	0.000	0.000
y	0.000	-15.040	0.000
z	0.000	0.000	-15.528

Traceless
	x	y	z
x	0.244	0.000	0.000
y	0.000	0.244	0.000
z	0.000	0.000	-0.487

Polar
3z²-r²	-0.975
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	3.246	0.000	0.000
y	0.000	3.246	0.000
z	0.000	0.000	3.386

<r²> (average value of r²) Å²

<r²>	30.678
(<r²>)^1/2	5.539

Conformer 2 (D3H)

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Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-79.193177
Energy at 298.15K
HF Energy	-79.193177
Nuclear repulsion energy	42.240393

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3204	2893	0.00
2	A₁'	1606	1450	0.00
3	A₁'	1057	955	0.00
4	A₁"	305i	275i	0.00
5	A₂"	3189	2879	76.34
6	A₂"	1581	1428	4.22
7	E'	3272	2954	82.78
7	E'	3272	2954	82.78
8	E'	1671	1509	12.30
8	E'	1671	1509	12.30
9	E'	997	900	5.18
9	E'	997	900	5.18
10	E"	3247	2932	0.00
10	E"	3247	2932	0.00
11	E"	1658	1497	0.00
11	E"	1658	1497	0.00
12	E"	1319	1191	0.00
12	E"	1319	1191	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17329.4 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 15646.7 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 HF/6-31G

A	B	C
2.74757	0.65856	0.65856

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

Geometric Data calculated at HF/6-31G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
H3	0.000	1.007	1.170
H4	-0.872	-0.504	1.170
H5	0.872	-0.504	1.170
H6	0.000	1.007	-1.170
H7	0.872	-0.504	-1.170
H8	-0.872	-0.504	-1.170

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5412	1.0836	1.0836	1.0836	2.1865	2.1865	2.1865
C2	1.5412		2.1865	2.1865	2.1865	1.0836	1.0836	1.0836
H3	1.0836	2.1865		1.7447	1.7447	2.3400	2.9188	2.9188
H4	1.0836	2.1865	1.7447		1.7447	2.9188	2.9188	2.3400
H5	1.0836	2.1865	1.7447	1.7447		2.9188	2.3400	2.9188
H6	2.1865	1.0836	2.3400	2.9188	2.9188		1.7447	1.7447
H7	2.1865	1.0836	2.9188	2.9188	2.3400	1.7447		1.7447
H8	2.1865	1.0836	2.9188	2.3400	2.9188	1.7447	1.7447

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.629	C1	C2	H7	111.629
C1	C2	H8	111.629	C2	C1	H3	111.629
C2	C1	H4	111.629	C2	C1	H5	111.629
H3	C1	H4	107.230	H3	C1	H5	107.230
H4	C1	H5	107.230	H6	C2	H7	107.230
H6	C2	H8	107.230	H7	C2	H8	107.230

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.466
2	C	-0.466
3	H	0.155
4	H	0.155
5	H	0.155
6	H	0.155
7	H	0.155
8	H	0.155

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	-15.012	0.000	0.000
y	0.000	-15.012	0.000
z	0.000	0.000	-15.436

Traceless
	x	y	z
x	0.212	0.000	0.000
y	0.000	0.212	0.000
z	0.000	0.000	-0.423

Polar
3z²-r²	-0.847
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	3.175	0.000	0.000
y	0.000	3.175	0.000
z	0.000	0.000	3.326

<r²> (average value of r²) Å²

<r²>	30.892
(<r²>)^1/2	5.558

All results from a given calculation for C₂H₆ (Ethane)

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

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)