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 M06-2X/6-31G**

	hartrees
Energy at 0K	-79.778386
Energy at 298.15K	-79.784297
HF Energy	-79.778386
Nuclear repulsion energy	42.235770

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 M06-2X/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	3079	2926	0.00	222.48	0.01	0.02
2	A_1g	1444	1372	0.00	7.17	0.75	0.85
3	A_1g	1029	978	0.00	10.26	0.30	0.47
4	A_1u	313	298	0.00	0.00	0.00	0.00
5	A_2u	3081	2929	49.80	0.00	0.00	0.00
6	A_2u	1412	1342	0.77	0.00	0.00	0.00
7	E_g	3145	2989	0.00	135.32	0.75	0.86
7	E_g	3145	2989	0.00	134.98	0.75	0.86
8	E_g	1521	1445	0.00	40.30	0.75	0.86
8	E_g	1521	1445	0.00	40.24	0.75	0.86
9	E_g	1225	1164	0.00	2.93	0.75	0.86
9	E_g	1225	1164	0.00	2.96	0.75	0.86
10	E_u	3167	3010	59.08	0.00	0.00	0.00
10	E_u	3167	3010	58.94	0.00	0.00	0.00
11	E_u	1524	1448	7.78	0.00	0.00	0.00
11	E_u	1524	1448	7.79	0.00	0.00	0.00
12	E_u	825	784	4.57	0.00	0.00	0.00
12	E_u	825	784	4.57	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16584.1 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 15761.5 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 M06-2X/6-31G**

A	B	C
2.68609	0.66798	0.66798

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

Geometric Data calculated at M06-2X/6-31G**

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	1.159
H4	-0.882	-0.509	1.159
H5	0.882	-0.509	1.159
H6	0.000	-1.019	-1.159
H7	-0.882	0.509	-1.159
H8	0.882	0.509	-1.159

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5261	1.0931	1.0931	1.0931	2.1755	2.1755	2.1755
C2	1.5261		2.1755	2.1755	2.1755	1.0931	1.0931	1.0931
H3	1.0931	2.1755		1.7645	1.7645	3.0865	2.5324	2.5324
H4	1.0931	2.1755	1.7645		1.7645	2.5324	2.5324	3.0865
H5	1.0931	2.1755	1.7645	1.7645		2.5324	3.0865	2.5324
H6	2.1755	1.0931	3.0865	2.5324	2.5324		1.7645	1.7645
H7	2.1755	1.0931	2.5324	2.5324	3.0865	1.7645		1.7645
H8	2.1755	1.0931	2.5324	3.0865	2.5324	1.7645	1.7645

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.250	C1	C2	H7	111.250
C1	C2	H8	111.250	C2	C1	H3	111.250
C2	C1	H4	111.250	C2	C1	H5	111.250
H3	C1	H4	107.635	H3	C1	H5	107.635
H4	C1	H5	107.635	H6	C2	H7	107.635
H6	C2	H8	107.635	H7	C2	H8	107.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.367
2	C	-0.367
3	H	0.122
4	H	0.122
5	H	0.122
6	H	0.122
7	H	0.122
8	H	0.122

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	-14.745	0.000	0.000
y	0.000	-14.745	0.000
z	0.000	0.000	-15.237

Traceless
	x	y	z
x	0.246	0.000	0.000
y	0.000	0.246	0.000
z	0.000	0.000	-0.492

Polar
3z²-r²	-0.984
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	3.415	0.000	0.000
y	0.000	3.425	0.004
z	0.000	0.004	3.643

<r²> (average value of r²) Å²

<r²>	30.588
(<r²>)^1/2	5.531

Conformer 2 (D3H)

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Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-79.773913
Energy at 298.15K
HF Energy	-79.773913
Nuclear repulsion energy	42.069678

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3080	2928	0.00
2	A₁'	1460	1388	0.00
3	A₁'	1026	975	0.00
4	A₁"	317i	301i	0.00
5	A₂"	3075	2923	50.04
6	A₂"	1408	1338	0.68
7	E'	3160	3004	45.78
7	E'	3160	3004	45.97
8	E'	1528	1452	9.33
8	E'	1528	1452	9.18
9	E'	897	853	4.54
9	E'	897	853	4.50
10	E"	3142	2986	0.00
10	E"	3142	2986	0.00
11	E"	1518	1442	0.00
11	E"	1518	1442	0.00
12	E"	1174	1115	0.00
12	E"	1174	1115	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16285.6 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 15477.8 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 M06-2X/6-31G**

A	B	C
2.70837	0.65666	0.65666

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

Geometric Data calculated at M06-2X/6-31G**

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		1.5397	1.0921	1.0921	1.0921	2.1928	2.1928	2.1928
C2	1.5397		2.1928	2.1928	2.1928	1.0921	1.0921	1.0921
H3	1.0921	2.1928		1.7573	1.7573	2.3481	2.9329	2.9329
H4	1.0921	2.1928	1.7573		1.7573	2.9329	2.9329	2.3481
H5	1.0921	2.1928	1.7573	1.7573		2.9329	2.3481	2.9329
H6	2.1928	1.0921	2.3481	2.9329	2.9329		1.7573	1.7573
H7	2.1928	1.0921	2.9329	2.9329	2.3481	1.7573		1.7573
H8	2.1928	1.0921	2.9329	2.3481	2.9329	1.7573	1.7573

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.723	C1	C2	H7	111.723
C1	C2	H8	111.723	C2	C1	H3	111.723
C2	C1	H4	111.723	C2	C1	H5	111.723
H3	C1	H4	107.128	H3	C1	H5	107.128
H4	C1	H5	107.129	H6	C2	H7	107.128
H6	C2	H8	107.128	H7	C2	H8	107.129

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.377
2	C	-0.377
3	H	0.126
4	H	0.126
5	H	0.126
6	H	0.126
7	H	0.126
8	H	0.126

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	-14.725	0.000	0.000
y	0.000	-14.725	0.000
z	0.000	0.000	-15.171

Traceless
	x	y	z
x	0.223	0.000	0.000
y	0.000	0.223	0.000
z	0.000	0.000	-0.446

Polar
3z²-r²	-0.891
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	3.336	0.000	0.000
y	0.000	3.323	0.000
z	0.000	0.000	3.558

<r²> (average value of r²) Å²

<r²>	30.849
(<r²>)^1/2	5.554

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: M06-2X/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: M06-2X/6-31G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)