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/aug-cc-pVTZ

	hartrees
Energy at 0K	-79.810981
Energy at 298.15K	-79.816855
HF Energy	-79.810981
Nuclear repulsion energy	42.128847

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/aug-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	2977	2932	0.00	369.09	0.00	0.01
2	A_1g	1390	1369	0.00	0.06	0.03	0.05
3	A_1g	976	961	0.00	11.75	0.18	0.30
4	A_1u	299	294	0.00	0.00	0.00	0.00
5	A_2u	2979	2933	69.89	0.00	0.00	0.00
6	A_2u	1381	1360	0.33	0.00	0.00	0.00
7	E_g	3026	2980	0.00	134.10	0.75	0.86
7	E_g	3026	2980	0.00	133.87	0.75	0.86
8	E_g	1474	1451	0.00	8.52	0.75	0.86
8	E_g	1474	1451	0.00	8.55	0.75	0.86
9	E_g	1197	1179	0.00	0.12	0.75	0.86
9	E_g	1197	1179	0.00	0.12	0.75	0.86
10	E_u	3052	3005	73.42	0.00	0.00	0.00
10	E_u	3052	3005	73.42	0.00	0.00	0.00
11	E_u	1476	1454	7.78	0.00	0.00	0.00
11	E_u	1476	1454	7.78	0.00	0.00	0.00
12	E_u	812	799	3.49	0.00	0.00	0.00
12	E_u	812	799	3.49	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16038.0 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 15792.6 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/aug-cc-pVTZ

A	B	C
2.67775	0.66398	0.66398

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

Geometric Data calculated at B97D3/aug-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	1.0954	1.0954	1.0954	2.1821	2.1821	2.1821
C2	1.5304		2.1821	2.1821	2.1821	1.0954	1.0954	1.0954
H3	1.0954	2.1821		1.7673	1.7673	3.0952	2.5411	2.5411
H4	1.0954	2.1821	1.7673		1.7673	2.5411	2.5411	3.0952
H5	1.0954	2.1821	1.7673	1.7673		2.5411	3.0952	2.5411
H6	2.1821	1.0954	3.0952	2.5411	2.5411		1.7673	1.7673
H7	2.1821	1.0954	2.5411	2.5411	3.0952	1.7673		1.7673
H8	2.1821	1.0954	2.5411	3.0952	2.5411	1.7673	1.7673

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.329	C1	C2	H7	111.329
C1	C2	H8	111.329	C2	C1	H3	111.329
C2	C1	H4	111.329	C2	C1	H5	111.329
H3	C1	H4	107.551	H3	C1	H5	107.551
H4	C1	H5	107.551	H6	C2	H7	107.551
H6	C2	H8	107.551	H7	C2	H8	107.551

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.443
2	C	-0.443
3	H	0.148
4	H	0.148
5	H	0.148
6	H	0.148
7	H	0.148
8	H	0.148

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	-14.976	0.000	0.000
y	0.000	-14.976	0.000
z	0.000	0.000	-15.705

Traceless
	x	y	z
x	0.365	0.000	0.000
y	0.000	0.365	0.000
z	0.000	0.000	-0.729

Polar
3z²-r²	-1.458
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	4.211	0.000	0.000
y	0.000	4.211	0.000
z	0.000	0.000	4.856

<r²> (average value of r²) Å²

<r²>	30.903
(<r²>)^1/2	5.559

Conformer 2 (D3H)

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Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-79.806888
Energy at 298.15K
HF Energy	-79.806888
Nuclear repulsion energy	41.961083

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2991	2946	0.00
2	A₁'	1407	1386	0.00
3	A₁'	970	955	0.00
4	A₁"	296i	291i	0.00
5	A₂"	2985	2939	71.35
6	A₂"	1377	1356	0.14
7	E'	3059	3012	62.09
7	E'	3059	3012	62.08
8	E'	1480	1457	9.23
8	E'	1480	1457	9.23
9	E'	884	870	2.48
9	E'	884	870	2.48
10	E"	3036	2989	0.00
10	E"	3036	2989	0.00
11	E"	1473	1451	0.00
11	E"	1473	1451	0.00
12	E"	1148	1130	0.00
12	E"	1148	1130	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15795.8 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 15554.1 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 B97D3/aug-cc-pVTZ

A	B	C
2.69854	0.65260	0.65260

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

Geometric Data calculated at B97D3/aug-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	2.1991	2.1991	2.1991
C2	1.5450		2.1991	2.1991	2.1991	1.0942	1.0942	1.0942
H3	1.0942	2.1991		1.7605	1.7605	2.3553	2.9406	2.9406
H4	1.0942	2.1991	1.7605		1.7605	2.9406	2.9406	2.3553
H5	1.0942	2.1991	1.7605	1.7605		2.9406	2.3553	2.9406
H6	2.1991	1.0942	2.3553	2.9406	2.9406		1.7605	1.7605
H7	2.1991	1.0942	2.9406	2.9406	2.3553	1.7605		1.7605
H8	2.1991	1.0942	2.9406	2.3553	2.9406	1.7605	1.7605

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.734	C1	C2	H7	111.734
C1	C2	H8	111.734	C2	C1	H3	111.734
C2	C1	H4	111.734	C2	C1	H5	111.734
H3	C1	H4	107.116	H3	C1	H5	107.116
H4	C1	H5	107.116	H6	C2	H7	107.116
H6	C2	H8	107.116	H7	C2	H8	107.116

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.451
2	C	-0.451
3	H	0.150
4	H	0.150
5	H	0.150
6	H	0.150
7	H	0.150
8	H	0.150

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	-14.961	0.000	0.000
y	0.000	-14.961	0.000
z	0.000	0.000	-15.694

Traceless
	x	y	z
x	0.366	0.000	0.000
y	0.000	0.366	0.000
z	0.000	0.000	-0.733

Polar
3z²-r²	-1.465
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	4.173	0.000	0.000
y	0.000	4.173	0.000
z	0.000	0.000	4.868

<r²> (average value of r²) Å²

<r²>	31.178
(<r²>)^1/2	5.584

All results from a given calculation for C₂H₆ (Ethane)

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

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)