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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-79.830485
Energy at 298.15K	-79.836401
HF Energy	-79.830485
Nuclear repulsion energy	42.288591

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 mPW1PW91/6-311G**

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	3053	2921	0.00	257.70	0.01	0.01
2	A_1g	1429	1367	0.00	2.83	0.74	0.85
3	A_1g	1024	979	0.00	9.70	0.26	0.42
4	A_1u	312	298	0.00	0.00	0.00	0.00
5	A_2u	3053	2921	60.41	0.00	0.01	0.00
6	A_2u	1405	1344	2.54	0.00	0.00	0.00
7	E_g	3110	2976	0.00	143.65	0.75	0.86
7	E_g	3110	2976	0.00	143.66	0.75	0.86
8	E_g	1507	1442	0.00	24.40	0.75	0.86
8	E_g	1507	1442	0.00	24.40	0.75	0.86
9	E_g	1220	1167	0.00	0.66	0.75	0.86
9	E_g	1220	1167	0.00	0.66	0.75	0.86
10	E_u	3135	3000	67.57	0.00	0.00	0.00
10	E_u	3135	3000	67.57	0.00	0.00	0.00
11	E_u	1507	1442	11.51	0.00	0.00	0.00
11	E_u	1507	1442	11.51	0.00	0.00	0.00
12	E_u	827	792	5.34	0.00	0.00	0.00
12	E_u	827	792	5.34	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16445.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15732.9 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 mPW1PW91/6-311G**

A	B	C
2.69481	0.66994	0.66994

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
H3	0.000	1.017	1.160
H4	-0.881	-0.509	1.160
H5	0.881	-0.509	1.160
H6	0.000	-1.017	-1.160
H7	-0.881	0.509	-1.160
H8	0.881	0.509	-1.160

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5221	1.0925	1.0925	1.0925	2.1735	2.1735	2.1735
C2	1.5221		2.1735	2.1735	2.1735	1.0925	1.0925	1.0925
H3	1.0925	2.1735		1.7617	1.7617	3.0852	2.5328	2.5328
H4	1.0925	2.1735	1.7617		1.7617	2.5328	2.5328	3.0852
H5	1.0925	2.1735	1.7617	1.7617		2.5328	3.0852	2.5328
H6	2.1735	1.0925	3.0852	2.5328	2.5328		1.7617	1.7617
H7	2.1735	1.0925	2.5328	2.5328	3.0852	1.7617		1.7617
H8	2.1735	1.0925	2.5328	3.0852	2.5328	1.7617	1.7617

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.407	C1	C2	H7	111.407
C1	C2	H8	111.407	C2	C1	H3	111.407
C2	C1	H4	111.407	C2	C1	H5	111.407
H3	C1	H4	107.468	H3	C1	H5	107.468
H4	C1	H5	107.468	H6	C2	H7	107.468
H6	C2	H8	107.468	H7	C2	H8	107.468

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.360
2	C	-0.360
3	H	0.120
4	H	0.120
5	H	0.120
6	H	0.120
7	H	0.120
8	H	0.120

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	-14.809	0.000	0.000
y	0.000	-14.809	0.000
z	0.000	0.000	-15.422

Traceless
	x	y	z
x	0.306	0.000	0.000
y	0.000	0.306	0.000
z	0.000	0.000	-0.613

Polar
3z²-r²	-1.226
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	3.590	0.000	0.000
y	0.000	3.590	0.000
z	0.000	0.000	3.971

<r²> (average value of r²) Å²

<r²>	30.606
(<r²>)^1/2	5.532

Conformer 2 (D3H)

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Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-79.826077
Energy at 298.15K
HF Energy	-79.826077
Nuclear repulsion energy	42.132947

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3069	2936	0.00
2	A₁'	1444	1382	0.00
3	A₁'	1022	977	0.00
4	A₁"	303i	290i	0.00
5	A₂"	3061	2928	63.22
6	A₂"	1404	1343	2.53
7	E'	3142	3006	56.00
7	E'	3142	3006	56.00
8	E'	1513	1448	13.65
8	E'	1513	1448	13.65
9	E'	899	860	4.85
9	E'	899	860	4.85
10	E"	3120	2985	0.00
10	E"	3120	2985	0.00
11	E"	1504	1439	0.00
11	E"	1504	1439	0.00
12	E"	1170	1120	0.00
12	E"	1170	1120	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16197.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15496.3 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 mPW1PW91/6-311G**

A	B	C
2.71762	0.65907	0.65907

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.013	1.174
H4	-0.877	-0.506	1.174
H5	0.877	-0.506	1.174
H6	0.000	1.013	-1.174
H7	0.877	-0.506	-1.174
H8	-0.877	-0.506	-1.174

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5352	1.0914	1.0914	1.0914	2.1900	2.1900	2.1900
C2	1.5352		2.1900	2.1900	2.1900	1.0914	1.0914	1.0914
H3	1.0914	2.1900		1.7543	1.7543	2.3482	2.9311	2.9311
H4	1.0914	2.1900	1.7543		1.7543	2.9311	2.9311	2.3482
H5	1.0914	2.1900	1.7543	1.7543		2.9311	2.3482	2.9311
H6	2.1900	1.0914	2.3482	2.9311	2.9311		1.7543	1.7543
H7	2.1900	1.0914	2.9311	2.9311	2.3482	1.7543		1.7543
H8	2.1900	1.0914	2.9311	2.3482	2.9311	1.7543	1.7543

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.870	C1	C2	H7	111.870
C1	C2	H8	111.870	C2	C1	H3	111.870
C2	C1	H4	111.870	C2	C1	H5	111.870
H3	C1	H4	106.970	H3	C1	H5	106.970
H4	C1	H5	106.970	H6	C2	H7	106.970
H6	C2	H8	106.970	H7	C2	H8	106.970

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.372
2	C	-0.372
3	H	0.124
4	H	0.124
5	H	0.124
6	H	0.124
7	H	0.124
8	H	0.124

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	-14.800	0.000	0.000
y	0.000	-14.800	0.000
z	0.000	0.000	-15.401

Traceless
	x	y	z
x	0.300	0.000	0.000
y	0.000	0.300	0.000
z	0.000	0.000	-0.601

Polar
3z²-r²	-1.201
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	3.527	0.000	0.000
y	0.000	3.527	0.000
z	0.000	0.000	3.889

<r²> (average value of r²) Å²

<r²>	30.865
(<r²>)^1/2	5.556

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)