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/daug-cc-pVTZ

	hartrees
Energy at 0K	-79.260531
Energy at 298.15K	-79.266529
HF Energy	-79.260531
Nuclear repulsion energy	42.455003

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/daug-cc-pVTZ

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	3158	2857	0.00	344.33	0.01	0.01
2	A_1g	1548	1400	0.00	0.36	0.23	0.38
3	A_1g	1049	949	0.00	15.80	0.20	0.33
4	A_1u	328	296	0.00	0.00	0.00	0.00
5	A_2u	3152	2851	73.09	0.00	0.00	0.00
6	A_2u	1521	1376	0.31	0.00	0.00	0.00
7	E_g	3194	2889	0.00	125.93	0.75	0.86
7	E_g	3194	2889	0.00	125.93	0.75	0.86
8	E_g	1614	1460	0.00	8.55	0.75	0.86
8	E_g	1614	1460	0.00	8.55	0.75	0.86
9	E_g	1323	1197	0.00	0.13	0.75	0.86
9	E_g	1323	1197	0.00	0.13	0.75	0.86
10	E_u	3221	2914	97.44	0.00	0.00	0.00
10	E_u	3221	2914	97.44	0.00	0.00	0.00
11	E_u	1618	1464	7.55	0.00	0.00	0.00
11	E_u	1618	1464	7.55	0.00	0.00	0.00
12	E_u	881	797	2.24	0.00	0.00	0.00
12	E_u	881	797	2.24	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17228.4 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 15584.8 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 HF/daug-cc-pVTZ

A	B	C
2.72939	0.67200	0.67200

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

Geometric Data calculated at HF/daug-cc-pVTZ

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		1.5243	1.0841	1.0841	1.0841	2.1666	2.1666	2.1666
C2	1.5243		2.1666	2.1666	2.1666	1.0841	1.0841	1.0841
H3	1.0841	2.1666		1.7505	1.7505	3.0684	2.5201	2.5201
H4	1.0841	2.1666	1.7505		1.7505	2.5201	2.5201	3.0684
H5	1.0841	2.1666	1.7505	1.7505		2.5201	3.0684	2.5201
H6	2.1666	1.0841	3.0684	2.5201	2.5201		1.7505	1.7505
H7	2.1666	1.0841	2.5201	2.5201	3.0684	1.7505		1.7505
H8	2.1666	1.0841	2.5201	3.0684	2.5201	1.7505	1.7505

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.208	C1	C2	H7	111.208
C1	C2	H8	111.208	C2	C1	H3	111.208
C2	C1	H4	111.208	C2	C1	H5	111.208
H3	C1	H4	107.680	H3	C1	H5	107.680
H4	C1	H5	107.680	H6	C2	H7	107.680
H6	C2	H8	107.680	H7	C2	H8	107.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.173
2	C	-1.173
3	H	0.391
4	H	0.391
5	H	0.391
6	H	0.391
7	H	0.391
8	H	0.391

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	-14.892	0.000	0.000
y	0.000	-14.892	0.000
z	0.000	0.000	-15.647

Traceless
	x	y	z
x	0.378	0.000	0.000
y	0.000	0.378	0.000
z	0.000	0.000	-0.756

Polar
3z²-r²	-1.511
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	3.842	0.000	0.000
y	0.000	3.842	0.000
z	0.000	0.000	4.344

<r²> (average value of r²) Å²

<r²>	30.551
(<r²>)^1/2	5.527

Conformer 2 (D3H)

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Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-79.255691
Energy at 298.15K
HF Energy	-79.255691
Nuclear repulsion energy	42.284241

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	2922	85.03
2	A'	3230	2922	85.03
3	A'	3173	2871	0.00
4	A'	1624	1469	9.13
5	A'	1624	1469	9.13
6	A'	1561	1413	0.00
7	A'	1046	947	0.00
8	A'	958	866	1.77
9	A'	958	866	1.77
10	A"	3203	2898	0.00
11	A"	3203	2898	0.00
12	A"	3160	2858	77.25
13	A"	1613	1459	0.00
14	A"	1613	1459	0.00
15	A"	1517	1373	0.06
16	A"	1277	1155	0.00
17	A"	1277	1155	0.00
18	A"	320i	290i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16973.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 15353.8 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 HF/daug-cc-pVTZ

A	B	C
2.75077	0.66031	0.66031

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	1.007	-0.001	1.168
H4	-0.503	0.872	1.168
H5	-0.504	-0.872	1.168
H6	1.007	-0.001	-1.168
H7	-0.504	-0.872	-1.168
H8	-0.503	0.872	-1.168

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5390	1.0828	1.0828	1.0828	2.1838	2.1838	2.1838
C2	1.5390		2.1838	2.1838	2.1838	1.0828	1.0828	1.0828
H3	1.0828	2.1838		1.7437	1.7437	2.3367	2.9156	2.9156
H4	1.0828	2.1838	1.7437		1.7437	2.9156	2.9156	2.3367
H5	1.0828	2.1838	1.7437	1.7437		2.9156	2.3367	2.9156
H6	2.1838	1.0828	2.3367	2.9156	2.9156		1.7437	1.7437
H7	2.1838	1.0828	2.9156	2.9156	2.3367	1.7437		1.7437
H8	2.1838	1.0828	2.9156	2.3367	2.9156	1.7437	1.7437

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.614	C1	C2	H7	111.614
C1	C2	H8	111.614	C2	C1	H3	111.614
C2	C1	H4	111.614	C2	C1	H5	111.614
H3	C1	H4	107.246	H3	C1	H5	107.246
H4	C1	H5	107.246	H6	C2	H7	107.246
H6	C2	H8	107.246	H7	C2	H8	107.246

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.191
2	C	-1.191
3	H	0.397
4	H	0.397
5	H	0.397
6	H	0.397
7	H	0.397
8	H	0.397

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	-14.871	0.000	0.000
y	0.000	-14.871	0.000
z	0.000	0.000	-15.646

Traceless
	x	y	z
x	0.387	0.000	0.000
y	0.000	0.387	0.000
z	0.000	0.000	-0.774

Polar
3z²-r²	-1.548
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	3.808	0.000	0.000
y	0.000	3.808	0.000
z	0.000	0.000	4.376

<r²> (average value of r²) Å²

<r²>	30.826
(<r²>)^1/2	5.552

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)