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 B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-79.870539
Energy at 298.15K	-79.876440
HF Energy	-79.870539
Nuclear repulsion energy	42.276054

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 B3LYP/cc-pVQZ

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	3025	2931	0.00	321.84	0.00	0.01
2	A_1g	1423	1379	0.00	0.28	0.69	0.82
3	A_1g	995	964	0.00	11.74	0.20	0.34
4	A_1u	304	294	0.00	0.00	0.00	0.00
5	A_2u	3026	2932	60.12	0.00	0.00	0.00
6	A_2u	1414	1369	1.01	0.00	0.00	0.00
7	E_g	3069	2974	0.00	134.08	0.75	0.86
7	E_g	3069	2974	0.00	134.07	0.75	0.86
8	E_g	1503	1456	0.00	13.52	0.75	0.86
8	E_g	1503	1456	0.00	13.52	0.75	0.86
9	E_g	1223	1185	0.00	0.14	0.75	0.86
9	E_g	1223	1185	0.00	0.14	0.75	0.86
10	E_u	3094	2998	65.28	0.00	0.00	0.00
10	E_u	3094	2998	65.28	0.00	0.00	0.00
11	E_u	1506	1459	8.85	0.00	0.00	0.00
11	E_u	1506	1459	8.85	0.00	0.00	0.00
12	E_u	827	801	3.75	0.00	0.00	0.00
12	E_u	827	801	3.75	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16316.5 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 15807.4 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 B3LYP/cc-pVQZ

A	B	C
2.70335	0.66751	0.66751

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.015	1.161
H4	-0.879	-0.508	1.161
H5	0.879	-0.508	1.161
H6	0.000	-1.015	-1.161
H7	-0.879	0.508	-1.161
H8	0.879	0.508	-1.161

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5271	1.0904	1.0904	1.0904	2.1756	2.1756	2.1756
C2	1.5271		2.1756	2.1756	2.1756	1.0904	1.0904	1.0904
H3	1.0904	2.1756		1.7589	1.7589	3.0843	2.5336	2.5336
H4	1.0904	2.1756	1.7589		1.7589	2.5336	2.5336	3.0843
H5	1.0904	2.1756	1.7589	1.7589		2.5336	3.0843	2.5336
H6	2.1756	1.0904	3.0843	2.5336	2.5336		1.7589	1.7589
H7	2.1756	1.0904	2.5336	2.5336	3.0843	1.7589		1.7589
H8	2.1756	1.0904	2.5336	3.0843	2.5336	1.7589	1.7589

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.354	C1	C2	H7	111.354
C1	C2	H8	111.354	C2	C1	H3	111.354
C2	C1	H4	111.354	C2	C1	H5	111.354
H3	C1	H4	107.525	H3	C1	H5	107.525
H4	C1	H5	107.525	H6	C2	H7	107.525
H6	C2	H8	107.525	H7	C2	H8	107.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.263
2	C	-0.263
3	H	0.088
4	H	0.088
5	H	0.088
6	H	0.088
7	H	0.088
8	H	0.088

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	-15.013	0.000	0.000
y	0.000	-15.013	0.000
z	0.000	0.000	-15.718

Traceless
	x	y	z
x	0.353	0.000	0.000
y	0.000	0.353	0.000
z	0.000	0.000	-0.705

Polar
3z²-r²	-1.410
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	3.990	0.000	0.000
y	0.000	3.990	0.000
z	0.000	0.000	4.522

<r²> (average value of r²) Å²

<r²>	30.789
(<r²>)^1/2	5.549

Conformer 2 (D3H)

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Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-79.866355
Energy at 298.15K
HF Energy	-79.866355
Nuclear repulsion energy	42.113749

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 B3LYP/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3041	2946	0.00
2	A₁'	1439	1394	0.00
3	A₁'	992	961	0.00
4	A₁"	297i	288i	0.00
5	A₂"	3034	2940	61.68
6	A₂"	1411	1367	0.68
7	E'	3102	3006	55.01
7	E'	3102	3006	55.02
8	E'	1511	1464	10.39
8	E'	1511	1464	10.39
9	E'	899	871	2.85
9	E'	899	871	2.85
10	E"	3080	2984	0.00
10	E"	3080	2984	0.00
11	E"	1503	1456	0.00
11	E"	1503	1456	0.00
12	E"	1175	1138	0.00
12	E"	1175	1138	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16079.6 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 15577.9 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 B3LYP/cc-pVQZ

A	B	C
2.72487	0.65636	0.65636

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

Geometric Data calculated at B3LYP/cc-pVQZ

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	1.011	1.175
H4	-0.876	-0.506	1.175
H5	0.876	-0.506	1.175
H6	0.000	1.011	-1.175
H7	0.876	-0.506	-1.175
H8	-0.876	-0.506	-1.175

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5410	1.0892	1.0892	1.0892	2.1923	2.1923	2.1923
C2	1.5410		2.1923	2.1923	2.1923	1.0892	1.0892	1.0892
H3	1.0892	2.1923		1.7519	1.7519	2.3491	2.9305	2.9305
H4	1.0892	2.1923	1.7519		1.7519	2.9305	2.9305	2.3491
H5	1.0892	2.1923	1.7519	1.7519		2.9305	2.3491	2.9305
H6	2.1923	1.0892	2.3491	2.9305	2.9305		1.7519	1.7519
H7	2.1923	1.0892	2.9305	2.9305	2.3491	1.7519		1.7519
H8	2.1923	1.0892	2.9305	2.3491	2.9305	1.7519	1.7519

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.776	C1	C2	H7	111.776
C1	C2	H8	111.776	C2	C1	H3	111.776
C2	C1	H4	111.776	C2	C1	H5	111.776
H3	C1	H4	107.071	H3	C1	H5	107.071
H4	C1	H5	107.071	H6	C2	H7	107.071
H6	C2	H8	107.071	H7	C2	H8	107.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.269
2	C	-0.269
3	H	0.090
4	H	0.090
5	H	0.090
6	H	0.090
7	H	0.090
8	H	0.090

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	-14.997	0.000	0.000
y	0.000	-14.997	0.000
z	0.000	0.000	-15.703

Traceless
	x	y	z
x	0.353	0.000	0.000
y	0.000	0.353	0.000
z	0.000	0.000	-0.706

Polar
3z²-r²	-1.412
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	3.960	0.000	0.000
y	0.000	3.960	0.000
z	0.000	0.000	4.502

<r²> (average value of r²) Å²

<r²>	31.054
(<r²>)^1/2	5.573

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYP/cc-pVQZ

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: B3LYP/cc-pVQZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)