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(2df,p)

	hartrees
Energy at 0K	-79.241729
Energy at 298.15K	-79.247731
HF Energy	-79.241729
Nuclear repulsion energy	42.381552

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(2df,p)

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	3169	2870	0.00	216.66	0.02	0.03
2	A_1g	1551	1404	0.00	2.38	0.69	0.82
3	A_1g	1051	952	0.00	13.67	0.27	0.42
4	A_1u	330	299	0.00	0.00	0.00	0.00
5	A_2u	3163	2864	68.29	0.00	0.00	0.00
6	A_2u	1521	1377	0.04	0.00	0.00	0.00
7	E_g	3215	2912	0.00	137.24	0.75	0.86
7	E_g	3215	2912	0.00	137.24	0.75	0.86
8	E_g	1616	1464	0.00	28.76	0.75	0.86
8	E_g	1616	1464	0.00	28.76	0.75	0.86
9	E_g	1324	1199	0.00	1.99	0.75	0.86
9	E_g	1324	1199	0.00	1.99	0.75	0.86
10	E_u	3242	2936	91.06	0.00	0.00	0.00
10	E_u	3242	2936	91.06	0.00	0.00	0.00
11	E_u	1622	1469	5.24	0.00	0.00	0.00
11	E_u	1622	1469	5.24	0.00	0.00	0.00
12	E_u	878	795	2.58	0.00	0.00	0.00
12	E_u	878	795	2.58	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17290.8 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 15656.8 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 HF/6-31G(2df,p)

A	B	C
2.71839	0.66986	0.66986

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

Geometric Data calculated at HF/6-31G(2df,p)

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	1.013	1.156
H4	-0.877	-0.506	1.156
H5	0.877	-0.506	1.156
H6	0.000	-1.013	-1.156
H7	-0.877	0.506	-1.156
H8	0.877	0.506	-1.156

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5268	1.0861	1.0861	1.0861	2.1700	2.1700	2.1700
C2	1.5268		2.1700	2.1700	2.1700	1.0861	1.0861	1.0861
H3	1.0861	2.1700		1.7540	1.7540	3.0735	2.5238	2.5238
H4	1.0861	2.1700	1.7540		1.7540	2.5238	2.5238	3.0735
H5	1.0861	2.1700	1.7540	1.7540		2.5238	3.0735	2.5238
H6	2.1700	1.0861	3.0735	2.5238	2.5238		1.7540	1.7540
H7	2.1700	1.0861	2.5238	2.5238	3.0735	1.7540		1.7540
H8	2.1700	1.0861	2.5238	3.0735	2.5238	1.7540	1.7540

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.185	C1	C2	H7	111.185
C1	C2	H8	111.185	C2	C1	H3	111.185
C2	C1	H4	111.185	C2	C1	H5	111.185
H3	C1	H4	107.705	H3	C1	H5	107.705
H4	C1	H5	107.705	H6	C2	H7	107.705
H6	C2	H8	107.705	H7	C2	H8	107.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.393
2	C	-0.393
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	-14.770	0.000	0.000
y	0.000	-14.770	0.000
z	0.000	0.000	-15.428

Traceless
	x	y	z
x	0.329	0.000	0.000
y	0.000	0.329	0.000
z	0.000	0.000	-0.657

Polar
3z²-r²	-1.315
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	3.360	0.000	0.000
y	0.000	3.360	0.000
z	0.000	0.000	3.621

<r²> (average value of r²) Å²

<r²>	30.525
(<r²>)^1/2	5.525

Conformer 2 (D3H)

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Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-79.236822
Energy at 298.15K
HF Energy	-79.236822
Nuclear repulsion energy	42.211974

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3184	2883	0.00
2	A₁'	1567	1419	0.00
3	A₁'	1050	951	0.00
4	A₁"	320i	290i	0.00
5	A₂"	3170	2871	71.43
6	A₂"	1519	1375	0.02
7	E'	3249	2942	79.18
7	E'	3249	2942	79.18
8	E'	1627	1474	6.48
8	E'	1627	1474	6.48
9	E'	958	868	2.11
9	E'	958	868	2.11
10	E"	3224	2919	0.00
10	E"	3224	2919	0.00
11	E"	1616	1463	0.00
11	E"	1616	1463	0.00
12	E"	1278	1157	0.00
12	E"	1278	1157	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17037.1 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 15427.1 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 HF/6-31G(2df,p)

A	B	C
2.73996	0.65830	0.65830

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

Geometric Data calculated at HF/6-31G(2df,p)

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	1.009	1.170
H4	-0.874	-0.504	1.170
H5	0.874	-0.504	1.170
H6	0.000	1.009	-1.170
H7	0.874	-0.504	-1.170
H8	-0.874	-0.504	-1.170

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5411	1.0850	1.0850	1.0850	2.1873	2.1873	2.1873
C2	1.5411		2.1873	2.1873	2.1873	1.0850	1.0850	1.0850
H3	1.0850	2.1873		1.7471	1.7471	2.3405	2.9206	2.9206
H4	1.0850	2.1873	1.7471		1.7471	2.9206	2.9206	2.3405
H5	1.0850	2.1873	1.7471	1.7471		2.9206	2.3405	2.9206
H6	2.1873	1.0850	2.3405	2.9206	2.9206		1.7471	1.7471
H7	2.1873	1.0850	2.9206	2.9206	2.3405	1.7471		1.7471
H8	2.1873	1.0850	2.9206	2.3405	2.9206	1.7471	1.7471

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.614	C1	C2	H7	111.614
C1	C2	H8	111.614	C2	C1	H3	111.614
C2	C1	H4	111.614	C2	C1	H5	111.614
H3	C1	H4	107.246	H3	C1	H5	107.246
H4	C1	H5	107.246	H6	C2	H7	107.246
H6	C2	H8	107.246	H7	C2	H8	107.246

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.405
2	C	-0.405
3	H	0.135
4	H	0.135
5	H	0.135
6	H	0.135
7	H	0.135
8	H	0.135

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	-14.751	0.000	0.000
y	0.000	-14.751	0.000
z	0.000	0.000	-15.384

Traceless
	x	y	z
x	0.317	0.000	0.000
y	0.000	0.317	0.000
z	0.000	0.000	-0.634

Polar
3z²-r²	-1.267
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	3.312	0.000	0.000
y	0.000	3.312	0.000
z	0.000	0.000	3.610

<r²> (average value of r²) Å²

<r²>	30.791
(<r²>)^1/2	5.549

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HF/6-31G(2df,p)

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(2df,p)

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)