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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-79.810536
Energy at 298.15K	-79.816414
HF Energy	-79.810536
Nuclear repulsion energy	42.129250

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 B97D3/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	2978	2937	0.00	300.01	0.00	0.01
2	A_1g	1392	1373	0.00	1.49	0.69	0.82
3	A_1g	977	964	0.00	10.24	0.22	0.36
4	A_1u	301	297	0.00	0.00	0.00	0.00
5	A_2u	2980	2938	69.85	0.00	0.00	0.00
6	A_2u	1383	1364	0.38	0.00	0.00	0.00
7	E_g	3028	2985	0.00	141.55	0.75	0.86
7	E_g	3028	2985	0.00	141.50	0.75	0.86
8	E_g	1476	1455	0.00	18.42	0.75	0.86
8	E_g	1476	1455	0.00	18.42	0.75	0.86
9	E_g	1197	1181	0.00	0.24	0.75	0.86
9	E_g	1197	1181	0.00	0.24	0.75	0.86
10	E_u	3054	3011	77.10	0.00	0.00	0.00
10	E_u	3054	3011	77.10	0.00	0.00	0.00
11	E_u	1479	1458	7.49	0.00	0.00	0.00
11	E_u	1479	1458	7.49	0.00	0.00	0.00
12	E_u	812	801	3.96	0.00	0.00	0.00
12	E_u	812	801	3.96	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16051.1 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 15826.4 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 B97D3/cc-pVTZ

A	B	C
2.67789	0.66399	0.66399

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

Geometric Data calculated at B97D3/cc-pVTZ

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	1.020	1.164
H4	-0.884	-0.510	1.164
H5	0.884	-0.510	1.164
H6	0.000	-1.020	-1.164
H7	-0.884	0.510	-1.164
H8	0.884	0.510	-1.164

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5304	1.0953	1.0953	1.0953	2.1821	2.1821	2.1821
C2	1.5304		2.1821	2.1821	2.1821	1.0953	1.0953	1.0953
H3	1.0953	2.1821		1.7672	1.7672	3.0952	2.5411	2.5411
H4	1.0953	2.1821	1.7672		1.7672	2.5411	2.5411	3.0952
H5	1.0953	2.1821	1.7672	1.7672		2.5411	3.0952	2.5411
H6	2.1821	1.0953	3.0952	2.5411	2.5411		1.7672	1.7672
H7	2.1821	1.0953	2.5411	2.5411	3.0952	1.7672		1.7672
H8	2.1821	1.0953	2.5411	3.0952	2.5411	1.7672	1.7672

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.331	C1	C2	H7	111.331
C1	C2	H8	111.331	C2	C1	H3	111.331
C2	C1	H4	111.331	C2	C1	H5	111.331
H3	C1	H4	107.549	H3	C1	H5	107.549
H4	C1	H5	107.549	H6	C2	H7	107.549
H6	C2	H8	107.549	H7	C2	H8	107.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	-0.252
3	H	0.084
4	H	0.084
5	H	0.084
6	H	0.084
7	H	0.084
8	H	0.084

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	-14.927	0.000	0.000
y	0.000	-14.927	0.000
z	0.000	0.000	-15.605

Traceless
	x	y	z
x	0.339	0.000	0.000
y	0.000	0.339	0.000
z	0.000	0.000	-0.678

Polar
3z²-r²	-1.357
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	3.949	0.000	0.000
y	0.000	3.949	0.000
z	0.000	0.000	4.466

<r²> (average value of r²) Å²

<r²>	30.861
(<r²>)^1/2	5.555

Conformer 2 (D3H)

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Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-79.806399
Energy at 298.15K
HF Energy	-79.806399
Nuclear repulsion energy	41.960909

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2992	2951	0.00
2	A₁'	1409	1389	0.00
3	A₁'	971	957	0.00
4	A₁"	296i	292i	0.00
5	A₂"	2986	2944	70.40
6	A₂"	1378	1359	0.21
7	E'	3060	3017	65.20
7	E'	3060	3017	65.19
8	E'	1482	1461	8.76
8	E'	1482	1461	8.76
9	E'	883	871	2.90
9	E'	883	871	2.89
10	E"	3037	2995	0.00
10	E"	3037	2994	0.00
11	E"	1475	1454	0.00
11	E"	1475	1454	0.00
12	E"	1147	1131	0.00
12	E"	1147	1131	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15803.9 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 15582.6 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 B97D3/cc-pVTZ

A	B	C
2.69887	0.65256	0.65256

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

Geometric Data calculated at B97D3/cc-pVTZ

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	1.016	1.178
H4	-0.880	-0.508	1.178
H5	0.880	-0.508	1.178
H6	0.000	1.016	-1.178
H7	0.880	-0.508	-1.178
H8	-0.880	-0.508	-1.178

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5450	1.0942	1.0942	1.0942	2.1992	2.1992	2.1992
C2	1.5450		2.1992	2.1992	2.1992	1.0942	1.0942	1.0942
H3	1.0942	2.1992		1.7604	1.7604	2.3556	2.9407	2.9407
H4	1.0942	2.1992	1.7604		1.7604	2.9407	2.9407	2.3556
H5	1.0942	2.1992	1.7604	1.7604		2.9407	2.3556	2.9407
H6	2.1992	1.0942	2.3556	2.9407	2.9407		1.7604	1.7604
H7	2.1992	1.0942	2.9407	2.9407	2.3556	1.7604		1.7604
H8	2.1992	1.0942	2.9407	2.3556	2.9407	1.7604	1.7604

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.742	C1	C2	H7	111.742
C1	C2	H8	111.742	C2	C1	H3	111.742
C2	C1	H4	111.742	C2	C1	H5	111.742
H3	C1	H4	107.109	H3	C1	H5	107.109
H4	C1	H5	107.109	H6	C2	H7	107.109
H6	C2	H8	107.109	H7	C2	H8	107.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.260
2	C	-0.260
3	H	0.087
4	H	0.087
5	H	0.087
6	H	0.087
7	H	0.087
8	H	0.087

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	-14.912	0.000	0.000
y	0.000	-14.912	0.000
z	0.000	0.000	-15.593

Traceless
	x	y	z
x	0.340	0.000	0.000
y	0.000	0.340	0.000
z	0.000	0.000	-0.680

Polar
3z²-r²	-1.361
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	3.904	0.000	0.000
y	0.000	3.905	0.000
z	0.000	0.000	4.423

<r²> (average value of r²) Å²

<r²>	30.861
(<r²>)^1/2	5.555

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)