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 B3PW91/6-31G*

	hartrees
Energy at 0K	-79.801762
Energy at 298.15K	-79.807671
HF Energy	-79.801762
Nuclear repulsion energy	42.170485

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3057	2924	0.00
2	A_1g	1450	1387	0.00
3	A_1g	1025	981	0.00
4	A_1u	313	300	0.00
5	A_2u	3057	2925	58.17
6	A_2u	1424	1362	1.41
7	E_g	3117	2982	0.00
7	E_g	3117	2982	0.00
8	E_g	1529	1462	0.00
8	E_g	1529	1462	0.00
9	E_g	1230	1177	0.00
9	E_g	1230	1177	0.00
10	E_u	3141	3005	66.33
10	E_u	3141	3005	66.34
11	E_u	1532	1466	9.57
11	E_u	1532	1466	9.56
12	E_u	831	795	6.00
12	E_u	831	795	6.00

Unscaled Zero Point Vibrational Energy (zpe) 16542.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15826.0 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 B3PW91/6-31G*

A	B	C
2.67622	0.66673	0.66673

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

Geometric Data calculated at B3PW91/6-31G*

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	1.021	1.162
H4	-0.884	-0.510	1.162
H5	0.884	-0.510	1.162
H6	0.000	-1.021	-1.162
H7	-0.884	0.510	-1.162
H8	0.884	0.510	-1.162

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5256	1.0961	1.0961	1.0961	2.1790	2.1790	2.1790
C2	1.5256		2.1790	2.1790	2.1790	1.0961	1.0961	1.0961
H3	1.0961	2.1790		1.7678	1.7678	3.0937	2.5389	2.5389
H4	1.0961	2.1790	1.7678		1.7678	2.5389	2.5389	3.0937
H5	1.0961	2.1790	1.7678	1.7678		2.5389	3.0937	2.5389
H6	2.1790	1.0961	3.0937	2.5389	2.5389		1.7678	1.7678
H7	2.1790	1.0961	2.5389	2.5389	3.0937	1.7678		1.7678
H8	2.1790	1.0961	2.5389	3.0937	2.5389	1.7678	1.7678

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.381	C1	C2	H7	111.381
C1	C2	H8	111.381	C2	C1	H3	111.381
C2	C1	H4	111.381	C2	C1	H5	111.381
H3	C1	H4	107.496	H3	C1	H5	107.496
H4	C1	H5	107.496	H6	C2	H7	107.496
H6	C2	H8	107.496	H7	C2	H8	107.496

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.503
2	C	-0.503
3	H	0.168
4	H	0.168
5	H	0.168
6	H	0.168
7	H	0.168
8	H	0.168

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	-0.008	0.000	0.000	0.008

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.604	0.000	0.000
y	0.000	-14.604	0.000
z	0.000	0.000	-15.115

Traceless
	x	y	z
x	0.255	0.000	0.000
y	0.000	0.255	0.000
z	0.000	0.000	-0.510

Polar
3z²-r²	-1.021
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	3.334	0.000	0.000
y	0.000	3.334	0.000
z	0.000	0.000	3.564

<r²> (average value of r²) Å²

<r²>	30.567
(<r²>)^1/2	5.529

Conformer 2 (D3H)

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Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-79.797282
Energy at 298.15K
HF Energy	-79.797282
Nuclear repulsion energy	42.009122

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3072	2939	0.00
2	A₁'	1472	1408	0.00
3	A₁'	1023	979	0.00
4	A₁"	305i	292i	0.00
5	A₂"	3065	2932	59.88
6	A₂"	1424	1362	1.31
7	E'	3148	3011	54.85
7	E'	3148	3011	54.85
8	E'	1538	1472	10.94
8	E'	1538	1472	10.94
9	E'	912	872	5.60
9	E'	912	872	5.60
10	E"	3127	2992	0.00
10	E"	3127	2992	0.00
11	E"	1528	1462	0.00
11	E"	1528	1462	0.00
12	E"	1181	1130	0.00
12	E"	1181	1130	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16309.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15603.5 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 B3PW91/6-31G*

A	B	C
2.69950	0.65555	0.65555

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

Geometric Data calculated at B3PW91/6-31G*

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	1.016	1.177
H4	-0.880	-0.508	1.177
H5	0.880	-0.508	1.177
H6	0.000	1.016	-1.177
H7	0.880	-0.508	-1.177
H8	-0.880	-0.508	-1.177

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5391	1.0950	1.0950	1.0950	2.1961	2.1961	2.1961
C2	1.5391		2.1961	2.1961	2.1961	1.0950	1.0950	1.0950
H3	1.0950	2.1961		1.7601	1.7601	2.3545	2.9397	2.9397
H4	1.0950	2.1961	1.7601		1.7601	2.9397	2.9397	2.3545
H5	1.0950	2.1961	1.7601	1.7601		2.9397	2.3545	2.9397
H6	2.1961	1.0950	2.3545	2.9397	2.9397		1.7601	1.7601
H7	2.1961	1.0950	2.9397	2.9397	2.3545	1.7601		1.7601
H8	2.1961	1.0950	2.9397	2.3545	2.9397	1.7601	1.7601

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.862	C1	C2	H7	111.862
C1	C2	H8	111.862	C2	C1	H3	111.862
C2	C1	H4	111.862	C2	C1	H5	111.862
H3	C1	H4	106.978	H3	C1	H5	106.978
H4	C1	H5	106.979	H6	C2	H7	106.978
H6	C2	H8	106.978	H7	C2	H8	106.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.512
2	C	-0.512
3	H	0.171
4	H	0.171
5	H	0.171
6	H	0.171
7	H	0.171
8	H	0.171

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	-14.589	0.000	0.000
y	0.000	-14.589	0.000
z	0.000	0.000	-15.038

Traceless
	x	y	z
x	0.225	0.000	0.000
y	0.000	0.225	0.000
z	0.000	0.000	-0.450

Polar
3z²-r²	-0.899
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	3.266	0.000	0.000
y	0.000	3.266	0.000
z	0.000	0.000	3.484

<r²> (average value of r²) Å²

<r²>	30.823
(<r²>)^1/2	5.552

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)