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**

	hartrees
Energy at 0K	-79.238235
Energy at 298.15K	-79.244236
HF Energy	-79.238235
Nuclear repulsion energy	42.388459

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**

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	3184	2874	0.00	227.89	0.02	0.03
2	A_1g	1565	1412	0.00	3.75	0.72	0.84
3	A_1g	1058	955	0.00	13.99	0.30	0.46
4	A_1u	328	296	0.00	0.00	0.00	0.00
5	A_2u	3178	2869	72.30	0.00	0.00	0.00
6	A_2u	1532	1382	0.18	0.00	0.00	0.00
7	E_g	3232	2917	0.00	147.71	0.75	0.86
7	E_g	3232	2917	0.00	147.71	0.75	0.86
8	E_g	1627	1469	0.00	37.09	0.75	0.86
8	E_g	1627	1469	0.00	37.09	0.75	0.86
9	E_g	1329	1200	0.00	2.67	0.75	0.86
9	E_g	1329	1200	0.00	2.67	0.75	0.86
10	E_u	3257	2940	100.11	0.00	0.00	0.00
10	E_u	3257	2940	100.11	0.00	0.00	0.00
11	E_u	1633	1474	5.85	0.00	0.00	0.00
11	E_u	1633	1474	5.85	0.00	0.00	0.00
12	E_u	885	799	2.61	0.00	0.00	0.00
12	E_u	885	799	2.61	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17385.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15691.9 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**

A	B	C
2.72120	0.66988	0.66988

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

Geometric Data calculated at HF/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	1.012	1.156
H4	-0.877	-0.506	1.156
H5	0.877	-0.506	1.156
H6	0.000	-1.012	-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		1.5266	1.0858	1.0858	1.0858	2.1701	2.1701	2.1701
C2	1.5266		2.1701	2.1701	2.1701	1.0858	1.0858	1.0858
H3	1.0858	2.1701		1.7531	1.7531	3.0734	2.5244	2.5244
H4	1.0858	2.1701	1.7531		1.7531	2.5244	2.5244	3.0734
H5	1.0858	2.1701	1.7531	1.7531		2.5244	3.0734	2.5244
H6	2.1701	1.0858	3.0734	2.5244	2.5244		1.7531	1.7531
H7	2.1701	1.0858	2.5244	2.5244	3.0734	1.7531		1.7531
H8	2.1701	1.0858	2.5244	3.0734	2.5244	1.7531	1.7531

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.220	C1	C2	H7	111.220
C1	C2	H8	111.220	C2	C1	H3	111.220
C2	C1	H4	111.220	C2	C1	H5	111.220
H3	C1	H4	107.667	H3	C1	H5	107.667
H4	C1	H5	107.667	H6	C2	H7	107.667
H6	C2	H8	107.667	H7	C2	H8	107.667

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.335
2	C	-0.335
3	H	0.112
4	H	0.112
5	H	0.112
6	H	0.112
7	H	0.112
8	H	0.112

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	-14.906	0.000	0.000
y	0.000	-14.906	0.000
z	0.000	0.000	-15.485

Traceless
	x	y	z
x	0.289	0.000	0.000
y	0.000	0.289	0.000
z	0.000	0.000	-0.579

Polar
3z²-r²	-1.157
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	3.322	0.000	0.000
y	0.000	3.322	0.000
z	0.000	0.000	3.507

<r²> (average value of r²) Å²

<r²>	30.591
(<r²>)^1/2	5.531

Conformer 2 (D3H)

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Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-79.233423
Energy at 298.15K
HF Energy	-79.233423
Nuclear repulsion energy	42.221012

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3198	2887	0.00
2	A₁'	1582	1428	0.00
3	A₁'	1056	953	0.00
4	A₁"	317i	286i	0.00
5	A₂"	3185	2875	76.38
6	A₂"	1530	1381	0.04
7	E'	3264	2946	87.14
7	E'	3264	2946	87.14
8	E'	1638	1479	7.02
8	E'	1638	1479	7.02
9	E'	966	872	2.33
9	E'	966	872	2.33
10	E"	3241	2925	0.00
10	E"	3241	2925	0.00
11	E"	1626	1468	0.00
11	E"	1626	1468	0.00
12	E"	1285	1160	0.00
12	E"	1285	1160	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17138.0 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15468.7 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 HF/6-31G**

A	B	C
2.74280	0.65850	0.65850

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

Geometric Data calculated at HF/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	1.008	1.171
H4	-0.873	-0.504	1.171
H5	0.873	-0.504	1.171
H6	0.000	1.008	-1.171
H7	0.873	-0.504	-1.171
H8	-0.873	-0.504	-1.171

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5405	1.0848	1.0848	1.0848	2.1872	2.1872	2.1872
C2	1.5405		2.1872	2.1872	2.1872	1.0848	1.0848	1.0848
H3	1.0848	2.1872		1.7462	1.7462	2.3414	2.9208	2.9208
H4	1.0848	2.1872	1.7462		1.7462	2.9208	2.9208	2.3414
H5	1.0848	2.1872	1.7462	1.7462		2.9208	2.3414	2.9208
H6	2.1872	1.0848	2.3414	2.9208	2.9208		1.7462	1.7462
H7	2.1872	1.0848	2.9208	2.9208	2.3414	1.7462		1.7462
H8	2.1872	1.0848	2.9208	2.3414	2.9208	1.7462	1.7462

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	107.195	H3	C1	H5	107.195
H4	C1	H5	107.195	H6	C2	H7	107.195
H6	C2	H8	107.195	H7	C2	H8	107.195

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.348
2	C	-0.348
3	H	0.116
4	H	0.116
5	H	0.116
6	H	0.116
7	H	0.116
8	H	0.116

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	-14.880	0.000	0.000
y	0.000	-14.880	0.000
z	0.000	0.000	-15.416

Traceless
	x	y	z
x	0.268	0.000	0.000
y	0.000	0.268	0.000
z	0.000	0.000	-0.536

Polar
3z²-r²	-1.073
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	3.260	0.000	0.000
y	0.000	3.260	0.000
z	0.000	0.000	3.456

<r²> (average value of r²) Å²

<r²>	30.847
(<r²>)^1/2	5.554

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HF/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: HF/6-31G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)