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/Def2TZVPP

	hartrees
Energy at 0K	-79.262049
Energy at 298.15K	-79.268050
HF Energy	-79.262049
Nuclear repulsion energy	42.457564

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/Def2TZVPP

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	3161	2865	0.00	305.69	0.01	0.02
2	A_1g	1549	1404	0.00	0.32	0.12	0.21
3	A_1g	1049	951	0.00	15.48	0.23	0.37
4	A_1u	328	297	0.00	0.00	0.00	0.00
5	A_2u	3155	2859	73.88	0.00	0.00	0.00
6	A_2u	1522	1380	0.34	0.00	0.00	0.00
7	E_g	3198	2898	0.00	139.84	0.75	0.86
7	E_g	3198	2898	0.00	139.84	0.75	0.86
8	E_g	1614	1463	0.00	16.51	0.75	0.86
8	E_g	1614	1463	0.00	16.51	0.75	0.86
9	E_g	1323	1199	0.00	0.50	0.75	0.86
9	E_g	1323	1199	0.00	0.50	0.75	0.86
10	E_u	3225	2923	98.85	0.00	0.00	0.00
10	E_u	3225	2923	98.85	0.00	0.00	0.00
11	E_u	1619	1467	7.55	0.00	0.00	0.00
11	E_u	1619	1467	7.55	0.00	0.00	0.00
12	E_u	881	798	2.26	0.00	0.00	0.00
12	E_u	881	798	2.26	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17240.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 15627.2 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/Def2TZVPP

A	B	C
2.72985	0.67208	0.67208

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
H3	0.000	1.011	1.154
H4	-0.875	-0.505	1.154
H5	0.875	-0.505	1.154
H6	0.000	-1.011	-1.154
H7	-0.875	0.505	-1.154
H8	0.875	0.505	-1.154

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5241	1.0840	1.0840	1.0840	2.1665	2.1665	2.1665
C2	1.5241		2.1665	2.1665	2.1665	1.0840	1.0840	1.0840
H3	1.0840	2.1665		1.7503	1.7503	3.0683	2.5201	2.5201
H4	1.0840	2.1665	1.7503		1.7503	2.5201	2.5201	3.0683
H5	1.0840	2.1665	1.7503	1.7503		2.5201	3.0683	2.5201
H6	2.1665	1.0840	3.0683	2.5201	2.5201		1.7503	1.7503
H7	2.1665	1.0840	2.5201	2.5201	3.0683	1.7503		1.7503
H8	2.1665	1.0840	2.5201	3.0683	2.5201	1.7503	1.7503

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.213	C1	C2	H7	111.213
C1	C2	H8	111.213	C2	C1	H3	111.213
C2	C1	H4	111.213	C2	C1	H5	111.213
H3	C1	H4	107.675	H3	C1	H5	107.675
H4	C1	H5	107.675	H6	C2	H7	107.675
H6	C2	H8	107.675	H7	C2	H8	107.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	-0.142
3	H	0.047
4	H	0.047
5	H	0.047
6	H	0.047
7	H	0.047
8	H	0.047

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	-14.922	0.000	0.000
y	0.000	-14.922	0.000
z	0.000	0.000	-15.657

Traceless
	x	y	z
x	0.367	0.000	0.000
y	0.000	0.367	0.000
z	0.000	0.000	-0.735

Polar
3z²-r²	-1.469
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	3.728	0.000	0.000
y	0.000	3.728	0.000
z	0.000	0.000	4.131

<r²> (average value of r²) Å²

<r²>	30.564
(<r²>)^1/2	5.528

Conformer 2 (D3H)

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Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-79.257216
Energy at 298.15K
HF Energy	-79.257216
Nuclear repulsion energy	42.286631

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3176	2879	0.00
2	A₁'	1562	1416	0.00
3	A₁'	1046	948	0.00
4	A₁"	320i	290i	0.00
5	A₂"	3162	2866	78.22
6	A₂"	1519	1377	0.08
7	E'	3234	2931	85.98
7	E'	3234	2931	85.98
8	E'	1624	1472	9.01
8	E'	1624	1472	9.01
9	E'	957	868	1.74
9	E'	957	868	1.74
10	E"	3207	2907	0.00
10	E"	3207	2907	0.00
11	E"	1613	1462	0.00
11	E"	1613	1462	0.00
12	E"	1276	1157	0.00
12	E"	1276	1157	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16983.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 15393.9 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/Def2TZVPP

A	B	C
2.75131	0.66038	0.66038

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
H3	0.000	1.007	1.168
H4	-0.872	-0.503	1.168
H5	0.872	-0.503	1.168
H6	0.000	1.007	-1.168
H7	0.872	-0.503	-1.168
H8	-0.872	-0.503	-1.168

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5381	1.0828	1.0828	1.0828	2.1828	2.1828	2.1828
C2	1.5381		2.1828	2.1828	2.1828	1.0828	1.0828	1.0828
H3	1.0828	2.1828		1.7436	1.7436	2.3354	2.9145	2.9145
H4	1.0828	2.1828	1.7436		1.7436	2.9145	2.9145	2.3354
H5	1.0828	2.1828	1.7436	1.7436		2.9145	2.3354	2.9145
H6	2.1828	1.0828	2.3354	2.9145	2.9145		1.7436	1.7436
H7	2.1828	1.0828	2.9145	2.9145	2.3354	1.7436		1.7436
H8	2.1828	1.0828	2.9145	2.3354	2.9145	1.7436	1.7436

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.605	C1	C2	H7	111.605
C1	C2	H8	111.605	C2	C1	H3	111.605
C2	C1	H4	111.605	C2	C1	H5	111.605
H3	C1	H4	107.256	H3	C1	H5	107.256
H4	C1	H5	107.256	H6	C2	H7	107.256
H6	C2	H8	107.256	H7	C2	H8	107.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.161
2	C	-0.161
3	H	0.054
4	H	0.054
5	H	0.054
6	H	0.054
7	H	0.054
8	H	0.054

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	-14.900	0.000	0.000
y	0.000	-14.900	0.000
z	0.000	0.000	-15.649

Traceless
	x	y	z
x	0.374	0.000	0.000
y	0.000	0.374	0.000
z	0.000	0.000	-0.749

Polar
3z²-r²	-1.497
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	3.698	0.000	0.000
y	0.000	3.698	0.000
z	0.000	0.000	4.087

<r²> (average value of r²) Å²

<r²>	30.837
(<r²>)^1/2	5.553

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)