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/cc-pVTZ

	hartrees
Energy at 0K	-79.832723
Energy at 298.15K	-79.838639
HF Energy	-79.832723
Nuclear repulsion energy	42.325555

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/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	3052	2918	0.00	292.90	0.01	0.01
2	A_1g	1433	1370	0.00	0.89	0.74	0.85
3	A_1g	1014	969	0.00	11.53	0.22	0.36
4	A_1u	306	293	0.00	0.00	0.00	0.00
5	A_2u	3051	2917	58.31	0.00	0.00	0.00
6	A_2u	1413	1351	1.94	0.00	0.00	0.00
7	E_g	3110	2973	0.00	132.63	0.75	0.86
7	E_g	3110	2973	0.00	132.86	0.75	0.86
8	E_g	1510	1444	0.00	17.41	0.75	0.86
8	E_g	1510	1444	0.00	17.42	0.75	0.86
9	E_g	1226	1172	0.00	0.34	0.75	0.86
9	E_g	1226	1172	0.00	0.34	0.75	0.86
10	E_u	3133	2995	62.43	0.00	0.00	0.00
10	E_u	3133	2995	62.52	0.00	0.00	0.00
11	E_u	1511	1445	9.68	0.00	0.00	0.00
11	E_u	1511	1445	9.72	0.00	0.00	0.00
12	E_u	832	796	4.19	0.00	0.00	0.00
12	E_u	832	796	4.19	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16457.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 15733.1 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 wB97X-D/cc-pVTZ

A	B	C
2.70002	0.67038	0.67038

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

Geometric Data calculated at wB97X-D/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		1.5237	1.0903	1.0903	1.0903	2.1713	2.1713	2.1713
C2	1.5237		2.1713	2.1713	2.1713	1.0903	1.0903	1.0903
H3	1.0903	2.1713		1.7600	1.7600	3.0798	2.5273	2.5273
H4	1.0903	2.1713	1.7600		1.7600	2.5273	2.5273	3.0798
H5	1.0903	2.1713	1.7600	1.7600		2.5273	3.0798	2.5273
H6	2.1713	1.0903	3.0798	2.5273	2.5273		1.7600	1.7600
H7	2.1713	1.0903	2.5273	2.5273	3.0798	1.7600		1.7600
H8	2.1713	1.0903	2.5273	3.0798	2.5273	1.7600	1.7600

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.253	C1	C2	H7	111.253
C1	C2	H8	111.253	C2	C1	H3	111.253
C2	C1	H4	111.253	C2	C1	H5	111.253
H3	C1	H4	107.632	H3	C1	H5	107.632
H4	C1	H5	107.632	H6	C2	H7	107.632
H6	C2	H8	107.632	H7	C2	H8	107.632

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.246
2	C	-0.246
3	H	0.082
4	H	0.082
5	H	0.082
6	H	0.082
7	H	0.082
8	H	0.082

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	-15.471

Traceless
	x	y	z
x	0.340	0.000	0.000
y	0.000	0.340	0.000
z	0.000	0.000	-0.680

Polar
3z²-r²	-1.360
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	3.838	0.000	0.000
y	0.000	3.837	0.000
z	0.000	0.000	4.288

<r²> (average value of r²) Å²

<r²>	30.572
(<r²>)^1/2	5.529

Conformer 2 (D3H)

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Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-79.828492
Energy at 298.15K
HF Energy	-79.828492
Nuclear repulsion energy	42.157419

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3072	2937	0.00
2	A₁'	1454	1390	0.00
3	A₁'	1011	966	0.00
4	A₁"	288i	276i	0.00
5	A₂"	3065	2930	60.03
6	A₂"	1414	1352	1.33
7	E'	3145	3007	53.21
7	E'	3145	3007	52.95
8	E'	1521	1455	11.28
8	E'	1521	1455	11.21
9	E'	913	873	3.16
9	E'	913	873	3.17
10	E"	3123	2986	0.00
10	E"	3123	2986	0.00
11	E"	1511	1445	0.00
11	E"	1511	1445	0.00
12	E"	1180	1128	0.00
12	E"	1180	1128	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16257.8 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 15542.4 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/cc-pVTZ

A	B	C
2.72270	0.65902	0.65902

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

Geometric Data calculated at wB97X-D/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		1.5376	1.0892	1.0892	1.0892	2.1879	2.1879	2.1879
C2	1.5376		2.1879	2.1879	2.1879	1.0892	1.0892	1.0892
H3	1.0892	2.1879		1.7533	1.7533	2.3416	2.9253	2.9253
H4	1.0892	2.1879	1.7533		1.7533	2.9253	2.9253	2.3416
H5	1.0892	2.1879	1.7533	1.7533		2.9253	2.3416	2.9253
H6	2.1879	1.0892	2.3416	2.9253	2.9253		1.7533	1.7533
H7	2.1879	1.0892	2.9253	2.9253	2.3416	1.7533		1.7533
H8	2.1879	1.0892	2.9253	2.3416	2.9253	1.7533	1.7533

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.661	C1	C2	H7	111.661
C1	C2	H8	111.661	C2	C1	H3	111.661
C2	C1	H4	111.661	C2	C1	H5	111.661
H3	C1	H4	107.196	H3	C1	H5	107.196
H4	C1	H5	107.196	H6	C2	H7	107.196
H6	C2	H8	107.196	H7	C2	H8	107.196

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.248
2	C	-0.248
3	H	0.083
4	H	0.083
5	H	0.083
6	H	0.083
7	H	0.083
8	H	0.083

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	-14.783	0.000	0.000
y	0.000	-14.783	0.000
z	0.000	0.000	-15.435

Traceless
	x	y	z
x	0.326	0.000	0.000
y	0.000	0.326	0.000
z	0.000	0.000	-0.653

Polar
3z²-r²	-1.305
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	3.803	0.000	0.000
y	0.000	3.802	0.000
z	0.000	0.000	4.261

<r²> (average value of r²) Å²

<r²>	30.843
(<r²>)^1/2	5.554

All results from a given calculation for C₂H₆ (Ethane)

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

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)