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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-79.698708
Energy at 298.15K	-79.704579
HF Energy	-79.698708
Nuclear repulsion energy	41.933794

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 PBEPBEultrafine/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	2985	2935	0.00	214.09	0.01	0.01
2	A_1g	1405	1382	0.00	9.94	0.71	0.83
3	A_1g	1003	987	0.00	7.11	0.31	0.47
4	A_1u	310	305	0.00	0.00	0.00	0.00
5	A_2u	2987	2938	57.05	0.00	0.00	0.00
6	A_2u	1383	1360	0.84	0.00	0.00	0.00
7	E_g	3044	2994	0.00	134.35	0.75	0.86
7	E_g	3044	2994	0.00	134.35	0.75	0.86
8	E_g	1486	1462	0.00	40.73	0.75	0.86
8	E_g	1486	1462	0.00	40.73	0.75	0.86
9	E_g	1194	1174	0.00	2.83	0.75	0.86
9	E_g	1194	1174	0.00	2.83	0.75	0.86
10	E_u	3069	3018	62.61	0.00	0.00	0.00
10	E_u	3069	3018	62.61	0.00	0.00	0.00
11	E_u	1490	1466	9.20	0.00	0.00	0.00
11	E_u	1490	1466	9.20	0.00	0.00	0.00
12	E_u	808	795	6.42	0.00	0.00	0.00
12	E_u	808	795	6.42	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16127.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15861.6 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 PBEPBEultrafine/6-31G*

A	B	C
2.64060	0.66045	0.66045

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
C2	0.000	0.000	-0.766
H3	0.000	1.027	1.169
H4	-0.890	-0.514	1.169
H5	0.890	-0.514	1.169
H6	0.000	-1.027	-1.169
H7	-0.890	0.514	-1.169
H8	0.890	0.514	-1.169

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5314	1.1038	1.1038	1.1038	2.1905	2.1905	2.1905
C2	1.5314		2.1905	2.1905	2.1905	1.1038	1.1038	1.1038
H3	1.1038	2.1905		1.7797	1.7797	3.1126	2.5536	2.5536
H4	1.1038	2.1905	1.7797		1.7797	2.5536	2.5536	3.1126
H5	1.1038	2.1905	1.7797	1.7797		2.5536	3.1126	2.5536
H6	2.1905	1.1038	3.1126	2.5536	2.5536		1.7797	1.7797
H7	2.1905	1.1038	2.5536	2.5536	3.1126	1.7797		1.7797
H8	2.1905	1.1038	2.5536	3.1126	2.5536	1.7797	1.7797

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.425	C1	C2	H7	111.425
C1	C2	H8	111.425	C2	C1	H3	111.425
C2	C1	H4	111.425	C2	C1	H5	111.425
H3	C1	H4	107.449	H3	C1	H5	107.449
H4	C1	H5	107.449	H6	C2	H7	107.449
H6	C2	H8	107.449	H7	C2	H8	107.449

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.476
2	C	-0.476
3	H	0.159
4	H	0.159
5	H	0.159
6	H	0.159
7	H	0.159
8	H	0.159

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	-14.684	0.000	0.000
y	0.000	-14.684	0.000
z	0.000	0.000	-15.166

Traceless
	x	y	z
x	0.241	0.000	0.000
y	0.000	0.241	0.000
z	0.000	0.000	-0.482

Polar
3z²-r²	-0.963
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	3.385	0.000	0.000
y	0.000	3.385	0.000
z	0.000	0.000	3.653

<r²> (average value of r²) Å²

<r²>	30.839
(<r²>)^1/2	5.553

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-79.694263
Energy at 298.15K
HF Energy	-79.694263
Nuclear repulsion energy	41.766556

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3000	2950	0.00
2	A₁'	1425	1402	0.00
3	A₁'	1000	984	0.00
4	A₁"	301i	296i	0.00
5	A₂"	2994	2945	58.59
6	A₂"	1382	1359	0.83
7	E'	3075	3024	51.29
7	E'	3075	3024	51.29
8	E'	1495	1471	10.58
8	E'	1495	1471	10.58
9	E'	887	872	6.04
9	E'	887	872	6.04
10	E"	3054	3004	0.00
10	E"	3054	3004	0.00
11	E"	1488	1463	0.00
11	E"	1488	1463	0.00
12	E"	1144	1125	0.00
12	E"	1144	1125	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15893.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15630.8 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 PBEPBEultrafine/6-31G*

A	B	C
2.66405	0.64899	0.64899

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
C2	0.000	0.000	-0.773
H3	0.000	1.023	1.184
H4	-0.886	-0.511	1.184
H5	0.886	-0.511	1.184
H6	0.000	1.023	-1.184
H7	0.886	-0.511	-1.184
H8	-0.886	-0.511	-1.184

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5455	1.1026	1.1026	1.1026	2.2082	2.2082	2.2082
C2	1.5455		2.2082	2.2082	2.2082	1.1026	1.1026	1.1026
H3	1.1026	2.2082		1.7718	1.7718	2.3685	2.9579	2.9579
H4	1.1026	2.2082	1.7718		1.7718	2.9579	2.9579	2.3685
H5	1.1026	2.2082	1.7718	1.7718		2.9579	2.3685	2.9579
H6	2.2082	1.1026	2.3685	2.9579	2.9579		1.7718	1.7718
H7	2.2082	1.1026	2.9579	2.9579	2.3685	1.7718		1.7718
H8	2.2082	1.1026	2.9579	2.3685	2.9579	1.7718	1.7718

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.914	C1	C2	H7	111.914
C1	C2	H8	111.914	C2	C1	H3	111.914
C2	C1	H4	111.914	C2	C1	H5	111.914
H3	C1	H4	106.922	H3	C1	H5	106.922
H4	C1	H5	106.922	H6	C2	H7	106.922
H6	C2	H8	106.922	H7	C2	H8	106.922

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.485
2	C	-0.485
3	H	0.162
4	H	0.162
5	H	0.162
6	H	0.162
7	H	0.162
8	H	0.162

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	-14.669	0.000	0.000
y	0.000	-14.669	0.000
z	0.000	0.000	-15.093

Traceless
	x	y	z
x	0.212	0.000	0.000
y	0.000	0.212	0.000
z	0.000	0.000	-0.424

Polar
3z²-r²	-0.848
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	3.314	0.000	0.000
y	0.000	3.314	0.000
z	0.000	0.000	3.568

<r²> (average value of r²) Å²

<r²>	31.109
(<r²>)^1/2	5.578

All results from a given calculation for C₂H₆ (Ethane)

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

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)