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 B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-79.829290
Energy at 298.15K	-79.835198
HF Energy	-79.829290
Nuclear repulsion energy	41.976881

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 B3LYPultrafine/cc-pVDZ

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	3029	2938	0.00	264.59	0.01	0.02
2	A_1g	1411	1368	0.00	4.06	0.74	0.85
3	A_1g	1011	981	0.00	10.11	0.29	0.45
4	A_1u	318	308	0.00	0.00	0.00	0.00
5	A_2u	3026	2935	60.59	0.00	0.00	0.00
6	A_2u	1387	1346	0.01	0.00	0.00	0.00
7	E_g	3083	2990	0.00	156.96	0.75	0.86
7	E_g	3083	2990	0.00	156.96	0.75	0.86
8	E_g	1474	1430	0.00	30.49	0.75	0.86
8	E_g	1474	1430	0.00	30.48	0.75	0.86
9	E_g	1205	1169	0.00	0.95	0.75	0.86
9	E_g	1205	1169	0.00	0.95	0.75	0.86
10	E_u	3107	3014	65.47	0.00	0.00	0.00
10	E_u	3107	3014	65.48	0.00	0.00	0.00
11	E_u	1477	1433	7.16	0.00	0.00	0.00
11	E_u	1477	1433	7.16	0.00	0.00	0.00
12	E_u	822	797	4.37	0.00	0.00	0.00
12	E_u	822	797	4.37	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16258.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 15771.1 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 B3LYPultrafine/cc-pVDZ

A	B	C
2.64685	0.66186	0.66186

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.026	1.168
H4	-0.889	-0.513	1.168
H5	0.889	-0.513	1.168
H6	0.000	-1.026	-1.168
H7	-0.889	0.513	-1.168
H8	0.889	0.513	-1.168

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5292	1.1028	1.1028	1.1028	2.1885	2.1885	2.1885
C2	1.5292		2.1885	2.1885	2.1885	1.1028	1.1028	1.1028
H3	1.1028	2.1885		1.7776	1.7776	3.1102	2.5521	2.5521
H4	1.1028	2.1885	1.7776		1.7776	2.5521	2.5521	3.1102
H5	1.1028	2.1885	1.7776	1.7776		2.5521	3.1102	2.5521
H6	2.1885	1.1028	3.1102	2.5521	2.5521		1.7776	1.7776
H7	2.1885	1.1028	2.5521	2.5521	3.1102	1.7776		1.7776
H8	2.1885	1.1028	2.5521	3.1102	2.5521	1.7776	1.7776

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.474	C1	C2	H7	111.474
C1	C2	H8	111.474	C2	C1	H3	111.474
C2	C1	H4	111.474	C2	C1	H5	111.474
H3	C1	H4	107.396	H3	C1	H5	107.396
H4	C1	H5	107.396	H6	C2	H7	107.396
H6	C2	H8	107.396	H7	C2	H8	107.396

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.062
2	C	-0.062
3	H	0.021
4	H	0.021
5	H	0.021
6	H	0.021
7	H	0.021
8	H	0.021

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	-14.863	0.000	0.000
y	0.000	-14.863	0.000
z	0.000	0.000	-15.428

Traceless
	x	y	z
x	0.283	0.000	0.000
y	0.000	0.283	0.000
z	0.000	0.000	-0.565

Polar
3z²-r²	-1.130
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	3.541	0.000	0.000
y	0.000	3.541	0.000
z	0.000	0.000	3.917

<r²> (average value of r²) Å²

<r²>	30.926
(<r²>)^1/2	5.561

Conformer 2 (D3H)

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Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-79.824622
Energy at 298.15K
HF Energy	-79.824622
Nuclear repulsion energy	41.810795

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3043	2951	0.00
2	A₁'	1420	1377	0.00
3	A₁'	1006	976	0.00
4	A₁"	309i	300i	0.00
5	A₂"	3034	2943	63.00
6	A₂"	1383	1341	0.05
7	E'	3113	3020	52.79
7	E'	3113	3020	52.79
8	E'	1478	1434	9.22
8	E'	1478	1434	9.22
9	E'	883	857	3.69
9	E'	883	857	3.69
10	E"	3092	2999	0.00
10	E"	3092	2999	0.00
11	E"	1473	1429	0.00
11	E"	1473	1429	0.00
12	E"	1157	1122	0.00
12	E"	1157	1122	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15984.0 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 15504.5 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 B3LYPultrafine/cc-pVDZ

A	B	C
2.66921	0.65053	0.65053

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.022	1.183
H4	-0.885	-0.511	1.183
H5	0.885	-0.511	1.183
H6	0.000	1.022	-1.183
H7	0.885	-0.511	-1.183
H8	-0.885	-0.511	-1.183

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5433	1.1017	1.1017	1.1017	2.2058	2.2058	2.2058
C2	1.5433		2.2058	2.2058	2.2058	1.1017	1.1017	1.1017
H3	1.1017	2.2058		1.7701	1.7701	2.3664	2.9551	2.9551
H4	1.1017	2.2058	1.7701		1.7701	2.9551	2.9551	2.3664
H5	1.1017	2.2058	1.7701	1.7701		2.9551	2.3664	2.9551
H6	2.2058	1.1017	2.3664	2.9551	2.9551		1.7701	1.7701
H7	2.2058	1.1017	2.9551	2.9551	2.3664	1.7701		1.7701
H8	2.2058	1.1017	2.9551	2.3664	2.9551	1.7701	1.7701

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.934	C1	C2	H7	111.934
C1	C2	H8	111.934	C2	C1	H3	111.934
C2	C1	H4	111.934	C2	C1	H5	111.934
H3	C1	H4	106.900	H3	C1	H5	106.900
H4	C1	H5	106.900	H6	C2	H7	106.900
H6	C2	H8	106.900	H7	C2	H8	106.900

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	-0.064
3	H	0.021
4	H	0.021
5	H	0.021
6	H	0.021
7	H	0.021
8	H	0.021

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	-14.848	0.000	0.000
y	0.000	-14.848	0.000
z	0.000	0.000	-15.426

Traceless
	x	y	z
x	0.289	0.000	0.000
y	0.000	0.289	0.000
z	0.000	0.000	-0.578

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	3.467	0.000	0.000
y	0.000	3.467	0.000
z	0.000	0.000	3.870

<r²> (average value of r²) Å²

<r²>	31.206
(<r²>)^1/2	5.586

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYPultrafine/cc-pVDZ

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: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)