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/daug-cc-pVTZ

	hartrees
Energy at 0K	-79.811031
Energy at 298.15K	-79.816894
HF Energy	-79.811031
Nuclear repulsion energy	42.128667

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/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	2978	2978	0.00	370.56	0.00	0.01
2	A_1g	1390	1390	0.00	0.08	0.02	0.04
3	A_1g	976	976	0.00	11.87	0.18	0.30
4	A_1u	298	298	0.00	0.00	0.00	0.00
5	A_2u	2979	2979	69.82	0.00	0.00	0.00
6	A_2u	1381	1381	0.34	0.00	0.00	0.00
7	E_g	3026	3026	0.00	133.57	0.75	0.86
7	E_g	3026	3026	0.00	133.18	0.75	0.86
8	E_g	1474	1474	0.00	8.78	0.75	0.86
8	E_g	1474	1474	0.00	8.66	0.75	0.86
9	E_g	1197	1197	0.00	0.13	0.75	0.86
9	E_g	1197	1197	0.00	0.13	0.75	0.86
10	E_u	3052	3052	73.34	0.00	0.00	0.00
10	E_u	3052	3052	73.34	0.00	0.00	0.00
11	E_u	1477	1477	7.79	0.00	0.00	0.00
11	E_u	1477	1477	7.79	0.00	0.00	0.00
12	E_u	812	812	3.47	0.00	0.00	0.00
12	E_u	812	812	3.47	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16037.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16037.5 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 B97D3/daug-cc-pVTZ

A	B	C
2.67779	0.66395	0.66395

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

Geometric Data calculated at B97D3/daug-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		1.5305	1.0953	1.0953	1.0953	2.1821	2.1821	2.1821
C2	1.5305		2.1821	2.1821	2.1821	1.0953	1.0953	1.0953
H3	1.0953	2.1821		1.7673	1.7673	3.0952	2.5411	2.5411
H4	1.0953	2.1821	1.7673		1.7673	2.5411	2.5411	3.0952
H5	1.0953	2.1821	1.7673	1.7673		2.5411	3.0952	2.5411
H6	2.1821	1.0953	3.0952	2.5411	2.5411		1.7673	1.7673
H7	2.1821	1.0953	2.5411	2.5411	3.0952	1.7673		1.7673
H8	2.1821	1.0953	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	111.326	C1	C2	H7	111.326
C1	C2	H8	111.326	C2	C1	H3	111.326
C2	C1	H4	111.326	C2	C1	H5	111.326
H3	C1	H4	107.554	H3	C1	H5	107.554
H4	C1	H5	107.554	H6	C2	H7	107.554
H6	C2	H8	107.554	H7	C2	H8	107.554

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.517
2	C	-0.517
3	H	0.172
4	H	0.172
5	H	0.172
6	H	0.172
7	H	0.172
8	H	0.172

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	-14.975	0.000	0.000
y	0.000	-14.975	0.000
z	0.000	0.000	-15.707

Traceless
	x	y	z
x	0.366	0.000	0.000
y	0.000	0.366	0.000
z	0.000	0.000	-0.732

Polar
3z²-r²	-1.464
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	4.216	0.000	0.000
y	0.000	4.216	0.000
z	0.000	0.000	4.863

<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/daug-cc-pVTZ

	hartrees
Energy at 0K	-79.806944
Energy at 298.15K
HF Energy	-79.806944
Nuclear repulsion energy	41.964269

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/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	A₁'	2993	2993	0.00	345.29	0.00	0.00
2	A₁'	1407	1407	0.00	0.30	0.06	0.12
3	A₁'	971	971	0.00	14.12	0.14	0.24
4	A₁"	291i	291i	0.00	0.00	0.75	0.86
5	A₂"	2986	2986	71.52	0.00	0.75	0.86
6	A₂"	1378	1378	0.14	0.00	0.75	0.86
7	E'	3060	3060	62.17	49.21	0.75	0.86
7	E'	3060	3060	62.17	49.68	0.75	0.86
8	E'	1481	1481	9.26	0.92	0.75	0.86
8	E'	1481	1481	9.26	0.89	0.75	0.86
9	E'	884	884	2.50	0.02	0.69	0.82
9	E'	884	884	2.50	0.00	0.75	0.86
10	E"	3036	3036	0.00	68.33	0.75	0.86
10	E"	3036	3036	0.00	67.88	0.75	0.86
11	E"	1474	1474	0.00	5.83	0.75	0.86
11	E"	1474	1474	0.00	5.71	0.75	0.86
12	E"	1150	1150	0.00	0.00	0.75	0.86
12	E"	1150	1150	0.00	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15807.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15807.1 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/daug-cc-pVTZ

A	B	C
2.69918	0.65273	0.65273

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

Geometric Data calculated at B97D3/daug-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		1.5446	1.0942	1.0942	1.0942	2.1990	2.1990	2.1990
C2	1.5446		2.1990	2.1990	2.1990	1.0942	1.0942	1.0942
H3	1.0942	2.1990		1.7603	1.7603	2.3556	2.9406	2.9406
H4	1.0942	2.1990	1.7603		1.7603	2.9406	2.9406	2.3556
H5	1.0942	2.1990	1.7603	1.7603		2.9406	2.3556	2.9406
H6	2.1990	1.0942	2.3556	2.9406	2.9406		1.7603	1.7603
H7	2.1990	1.0942	2.9406	2.9406	2.3556	1.7603		1.7603
H8	2.1990	1.0942	2.9406	2.3556	2.9406	1.7603	1.7603

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.752	C1	C2	H7	111.752
C1	C2	H8	111.752	C2	C1	H3	111.752
C2	C1	H4	111.752	C2	C1	H5	111.752
H3	C1	H4	107.098	H3	C1	H5	107.098
H4	C1	H5	107.098	H6	C2	H7	107.098
H6	C2	H8	107.098	H7	C2	H8	107.098

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.629
2	C	-0.629
3	H	0.210
4	H	0.210
5	H	0.210
6	H	0.210
7	H	0.210
8	H	0.210

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.179	0.000	0.000
y	0.000	4.179	0.000
z	0.000	0.000	4.877

<r²> (average value of r²) Å²

<r²>	31.174
(<r²>)^1/2	5.583

All results from a given calculation for C₂H₆ (Ethane)

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

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)