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/6-311G**

	hartrees
Energy at 0K	-79.824838
Energy at 298.15K	-79.830756
HF Energy	-79.824838
Nuclear repulsion energy	42.223842

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/6-311G**

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	3047	2914	0.00	255.99	0.01	0.02
2	A_1g	1434	1372	0.00	2.58	0.69	0.82
3	A_1g	1015	971	0.00	10.64	0.27	0.42
4	A_1u	311	297	0.00	0.00	0.00	0.00
5	A_2u	3045	2913	61.60	0.00	0.00	0.00
6	A_2u	1408	1346	2.82	0.00	0.00	0.00
7	E_g	3106	2971	0.00	144.49	0.75	0.86
7	E_g	3106	2971	0.00	144.48	0.75	0.86
8	E_g	1510	1444	0.00	24.89	0.75	0.86
8	E_g	1510	1444	0.00	24.87	0.75	0.86
9	E_g	1222	1169	0.00	0.84	0.75	0.86
9	E_g	1222	1169	0.00	0.84	0.75	0.86
10	E_u	3130	2993	70.47	0.00	0.00	0.00
10	E_u	3130	2993	70.58	0.00	0.00	0.00
11	E_u	1509	1444	11.61	0.00	0.00	0.00
11	E_u	1509	1444	11.58	0.00	0.00	0.00
12	E_u	833	797	4.92	0.00	0.00	0.00
12	E_u	833	797	4.92	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16438.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 15723.6 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/6-311G**

A	B	C
2.68667	0.66732	0.66732

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

Geometric Data calculated at wB97X-D/6-311G**

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	1.019	1.160
H4	-0.882	-0.509	1.160
H5	0.882	-0.509	1.160
H6	0.000	-1.019	-1.160
H7	-0.882	0.509	-1.160
H8	0.882	0.509	-1.160

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5268	1.0931	1.0931	1.0931	2.1765	2.1765	2.1765
C2	1.5268		2.1765	2.1765	2.1765	1.0931	1.0931	1.0931
H3	1.0931	2.1765		1.7643	1.7643	3.0876	2.5338	2.5338
H4	1.0931	2.1765	1.7643		1.7643	2.5338	2.5338	3.0876
H5	1.0931	2.1765	1.7643	1.7643		2.5338	3.0876	2.5338
H6	2.1765	1.0931	3.0876	2.5338	2.5338		1.7643	1.7643
H7	2.1765	1.0931	2.5338	2.5338	3.0876	1.7643		1.7643
H8	2.1765	1.0931	2.5338	3.0876	2.5338	1.7643	1.7643

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.273	C1	C2	H7	111.273
C1	C2	H8	111.273	C2	C1	H3	111.273
C2	C1	H4	111.273	C2	C1	H5	111.273
H3	C1	H4	107.610	H3	C1	H5	107.610
H4	C1	H5	107.610	H6	C2	H7	107.610
H6	C2	H8	107.610	H7	C2	H8	107.610

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.344
2	C	-0.344
3	H	0.115
4	H	0.115
5	H	0.115
6	H	0.115
7	H	0.115
8	H	0.115

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	-14.832	0.000	0.000
y	0.000	-14.832	0.000
z	0.000	0.000	-15.469

Traceless
	x	y	z
x	0.318	0.000	0.000
y	0.000	0.318	0.000
z	0.000	0.000	-0.637

Polar
3z²-r²	-1.273
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	3.615	0.000	0.000
y	0.000	3.614	0.000
z	0.000	0.000	3.970

<r²> (average value of r²) Å²

<r²>	30.690
(<r²>)^1/2	5.540

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-79.820481
Energy at 298.15K
HF Energy	-79.820481
Nuclear repulsion energy	42.059675

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3068	2934	0.00
2	A₁'	1453	1390	0.00
3	A₁'	1011	967	0.00
4	A₁"	294i	281i	0.00
5	A₂"	3059	2926	64.53
6	A₂"	1408	1347	2.68
7	E'	3143	3006	59.63
7	E'	3143	3006	59.82
8	E'	1519	1453	13.80
8	E'	1519	1453	13.75
9	E'	910	870	4.41
9	E'	910	870	4.44
10	E"	3121	2985	0.00
10	E"	3121	2985	0.00
11	E"	1508	1442	0.00
11	E"	1508	1442	0.00
12	E"	1175	1124	0.00
12	E"	1175	1124	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16228.4 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 15522.5 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 wB97X-D/6-311G**

A	B	C
2.70765	0.65624	0.65624

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.015	1.174
H4	-0.879	-0.507	1.174
H5	0.879	-0.507	1.174
H6	0.000	1.015	-1.174
H7	0.879	-0.507	-1.174
H8	-0.879	-0.507	-1.174

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5406	1.0921	1.0921	1.0921	2.1932	2.1932	2.1932
C2	1.5406		2.1932	2.1932	2.1932	1.0921	1.0921	1.0921
H3	1.0921	2.1932		1.7575	1.7575	2.3481	2.9330	2.9330
H4	1.0921	2.1932	1.7575		1.7575	2.9330	2.9330	2.3481
H5	1.0921	2.1932	1.7575	1.7575		2.9330	2.3481	2.9330
H6	2.1932	1.0921	2.3481	2.9330	2.9330		1.7575	1.7575
H7	2.1932	1.0921	2.9330	2.9330	2.3481	1.7575		1.7575
H8	2.1932	1.0921	2.9330	2.3481	2.9330	1.7575	1.7575

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.698	C1	C2	H7	111.698
C1	C2	H8	111.698	C2	C1	H3	111.698
C2	C1	H4	111.698	C2	C1	H5	111.698
H3	C1	H4	107.156	H3	C1	H5	107.156
H4	C1	H5	107.156	H6	C2	H7	107.156
H6	C2	H8	107.156	H7	C2	H8	107.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.358
2	C	-0.358
3	H	0.119
4	H	0.119
5	H	0.119
6	H	0.119
7	H	0.119
8	H	0.119

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	-14.820	0.000	0.000
y	0.000	-14.820	0.000
z	0.000	0.000	-15.446

Traceless
	x	y	z
x	0.313	0.000	0.000
y	0.000	0.313	0.000
z	0.000	0.000	-0.626

Polar
3z²-r²	-1.253
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	3.556	0.000	0.000
y	0.000	3.554	0.000
z	0.000	0.000	3.899

<r²> (average value of r²) Å²

<r²>	30.955
(<r²>)^1/2	5.564

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)