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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-79.833211
Energy at 298.15K	-79.839126
HF Energy	-79.833211
Nuclear repulsion energy	42.330014

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 wB97X-D/aug-cc-pVTZ

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	2919	0.00	349.02	0.00	0.01
2	A_1g	1431	1369	0.00	0.00	0.28	0.44
3	A_1g	1014	970	0.00	12.29	0.18	0.30
4	A_1u	305	292	0.00	0.00	0.00	0.00
5	A_2u	3050	2917	58.22	0.00	0.00	0.00
6	A_2u	1411	1350	1.97	0.00	0.00	0.00
7	E_g	3107	2973	0.00	119.37	0.75	0.86
7	E_g	3107	2973	0.00	119.57	0.75	0.86
8	E_g	1509	1444	0.00	8.26	0.75	0.86
8	E_g	1509	1444	0.00	8.29	0.75	0.86
9	E_g	1226	1173	0.00	0.07	0.75	0.86
9	E_g	1226	1173	0.00	0.06	0.75	0.86
10	E_u	3131	2995	61.04	0.00	0.00	0.00
10	E_u	3131	2995	61.19	0.00	0.00	0.00
11	E_u	1509	1444	10.18	0.00	0.00	0.00
11	E_u	1509	1444	10.19	0.00	0.00	0.00
12	E_u	832	796	3.99	0.00	0.00	0.00
12	E_u	832	795	3.99	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16445.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15731.7 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 wB97X-D/aug-cc-pVTZ

A	B	C
2.70039	0.67060	0.67060

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
H3	0.000	1.016	1.157
H4	-0.880	-0.508	1.157
H5	0.880	-0.508	1.157
H6	0.000	-1.016	-1.157
H7	-0.880	0.508	-1.157
H8	0.880	0.508	-1.157

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5233	1.0903	1.0903	1.0903	2.1711	2.1711	2.1711
C2	1.5233		2.1711	2.1711	2.1711	1.0903	1.0903	1.0903
H3	1.0903	2.1711		1.7599	1.7599	3.0796	2.5273	2.5273
H4	1.0903	2.1711	1.7599		1.7599	2.5273	2.5273	3.0796
H5	1.0903	2.1711	1.7599	1.7599		2.5273	3.0796	2.5273
H6	2.1711	1.0903	3.0796	2.5273	2.5273		1.7599	1.7599
H7	2.1711	1.0903	2.5273	2.5273	3.0796	1.7599		1.7599
H8	2.1711	1.0903	2.5273	3.0796	2.5273	1.7599	1.7599

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.263	C1	C2	H7	111.263
C1	C2	H8	111.263	C2	C1	H3	111.263
C2	C1	H4	111.263	C2	C1	H5	111.263
H3	C1	H4	107.622	H3	C1	H5	107.622
H4	C1	H5	107.622	H6	C2	H7	107.622
H6	C2	H8	107.622	H7	C2	H8	107.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.771
2	C	-0.771
3	H	0.257
4	H	0.257
5	H	0.257
6	H	0.257
7	H	0.257
8	H	0.257

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	-14.801	0.000	0.000
y	0.000	-14.801	0.000
z	0.000	0.000	-15.517

Traceless
	x	y	z
x	0.358	0.000	0.000
y	0.000	0.358	0.000
z	0.000	0.000	-0.717

Polar
3z²-r²	-1.434
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	4.053	0.000	0.000
y	0.000	4.053	0.000
z	0.000	0.000	4.610

<r²> (average value of r²) Å²

<r²>	30.581
(<r²>)^1/2	5.530

Conformer 2 (D3H)

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Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-79.829046
Energy at 298.15K
HF Energy	-79.829046
Nuclear repulsion energy	42.159075

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3071	2938	0.00
2	A₁'	1453	1390	0.00
3	A₁'	1011	967	0.00
4	A₁"	288i	276i	0.00
5	A₂"	3063	2930	60.73
6	A₂"	1413	1352	1.25
7	E'	3144	3007	52.53
7	E'	3144	3007	52.75
8	E'	1521	1455	11.85
8	E'	1521	1455	11.82
9	E'	913	874	2.99
9	E'	913	874	2.96
10	E"	3122	2986	0.00
10	E"	3122	2986	0.00
11	E"	1510	1445	0.00
11	E"	1510	1445	0.00
12	E"	1181	1130	0.00
12	E"	1181	1130	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16252.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15547.2 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 wB97X-D/aug-cc-pVTZ

A	B	C
2.72259	0.65910	0.65910

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

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	1.012	1.171
H4	-0.877	-0.506	1.171
H5	0.877	-0.506	1.171
H6	0.000	1.012	-1.171
H7	0.877	-0.506	-1.171
H8	-0.877	-0.506	-1.171

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5375	1.0892	1.0892	1.0892	2.1877	2.1877	2.1877
C2	1.5375		2.1877	2.1877	2.1877	1.0892	1.0892	1.0892
H3	1.0892	2.1877		1.7534	1.7534	2.3413	2.9250	2.9250
H4	1.0892	2.1877	1.7534		1.7534	2.9250	2.9250	2.3413
H5	1.0892	2.1877	1.7534	1.7534		2.9250	2.3413	2.9250
H6	2.1877	1.0892	2.3413	2.9250	2.9250		1.7534	1.7534
H7	2.1877	1.0892	2.9250	2.9250	2.3413	1.7534		1.7534
H8	2.1877	1.0892	2.9250	2.3413	2.9250	1.7534	1.7534

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.654	C1	C2	H7	111.654
C1	C2	H8	111.654	C2	C1	H3	111.654
C2	C1	H4	111.654	C2	C1	H5	111.654
H3	C1	H4	107.203	H3	C1	H5	107.203
H4	C1	H5	107.203	H6	C2	H7	107.203
H6	C2	H8	107.203	H7	C2	H8	107.203

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.775
2	C	-0.775
3	H	0.258
4	H	0.258
5	H	0.258
6	H	0.258
7	H	0.258
8	H	0.258

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	-14.791	0.000	0.000
y	0.000	-14.791	0.000
z	0.000	0.000	-15.492

Traceless
	x	y	z
x	0.351	0.000	0.000
y	0.000	0.351	0.000
z	0.000	0.000	-0.702

Polar
3z²-r²	-1.403
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	4.023	0.000	0.000
y	0.000	4.022	0.000
z	0.000	0.000	4.633

<r²> (average value of r²) Å²

<r²>	30.856
(<r²>)^1/2	5.555

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: wB97X-D/aug-cc-pVTZ

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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)