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 B1B95/6-31+G**

	hartrees
Energy at 0K	-79.777013
Energy at 298.15K	-79.782921
HF Energy	-79.777013
Nuclear repulsion energy	42.298849

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 B1B95/6-31+G**

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	3068	2935	0.00	262.93	0.01	0.02
2	A_1g	1433	1371	0.00	2.29	0.58	0.74
3	A_1g	1027	982	0.00	12.80	0.29	0.44
4	A_1u	313	299	0.00	0.00	0.00	0.00
5	A_2u	3067	2934	64.74	0.00	0.00	0.00
6	A_2u	1404	1343	2.20	0.00	0.00	0.00
7	E_g	3132	2996	0.00	143.04	0.75	0.86
7	E_g	3132	2996	0.00	143.04	0.75	0.86
8	E_g	1509	1444	0.00	21.37	0.75	0.86
8	E_g	1509	1444	0.00	21.36	0.75	0.86
9	E_g	1218	1165	0.00	0.84	0.75	0.86
9	E_g	1218	1165	0.00	0.84	0.75	0.86
10	E_u	3155	3019	63.07	0.00	0.00	0.00
10	E_u	3155	3019	63.07	0.00	0.00	0.00
11	E_u	1509	1443	12.67	0.00	0.00	0.00
11	E_u	1509	1443	12.67	0.00	0.00	0.00
12	E_u	824	788	4.90	0.00	0.00	0.00
12	E_u	824	788	4.90	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16503.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15786.8 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 B1B95/6-31+G**

A	B	C
2.69452	0.67048	0.67048

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

Geometric Data calculated at B1B95/6-31+G**

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	1.159
H4	-0.881	-0.509	1.159
H5	0.881	-0.509	1.159
H6	0.000	-1.017	-1.159
H7	-0.881	0.509	-1.159
H8	0.881	0.509	-1.159

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5215	1.0924	1.0924	1.0924	2.1727	2.1727	2.1727
C2	1.5215		2.1727	2.1727	2.1727	1.0924	1.0924	1.0924
H3	1.0924	2.1727		1.7618	1.7618	3.0844	2.5317	2.5317
H4	1.0924	2.1727	1.7618		1.7618	2.5317	2.5317	3.0844
H5	1.0924	2.1727	1.7618	1.7618		2.5317	3.0844	2.5317
H6	2.1727	1.0924	3.0844	2.5317	2.5317		1.7618	1.7618
H7	2.1727	1.0924	2.5317	2.5317	3.0844	1.7618		1.7618
H8	2.1727	1.0924	2.5317	3.0844	2.5317	1.7618	1.7618

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.391	C1	C2	H7	111.391
C1	C2	H8	111.391	C2	C1	H3	111.391
C2	C1	H4	111.391	C2	C1	H5	111.391
H3	C1	H4	107.485	H3	C1	H5	107.485
H4	C1	H5	107.485	H6	C2	H7	107.485
H6	C2	H8	107.485	H7	C2	H8	107.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.468
2	C	-0.468
3	H	0.156
4	H	0.156
5	H	0.156
6	H	0.156
7	H	0.156
8	H	0.156

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	-14.891	0.000	0.000
y	0.000	-14.891	0.000
z	0.000	0.000	-15.543

Traceless
	x	y	z
x	0.326	0.000	0.000
y	0.000	0.326	0.000
z	0.000	0.000	-0.652

Polar
3z²-r²	-1.303
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	3.597	0.000	0.000
y	0.000	3.597	0.000
z	0.000	0.000	3.978

<r²> (average value of r²) Å²

<r²>	30.651
(<r²>)^1/2	5.536

Conformer 2 (D3H)

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Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-79.772586
Energy at 298.15K
HF Energy	-79.772586
Nuclear repulsion energy	42.139587

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3083	2949	0.00
2	A₁'	1453	1390	0.00
3	A₁'	1025	981	0.00
4	A₁"	303i	290i	0.00
5	A₂"	3075	2941	69.40
6	A₂"	1403	1342	2.07
7	E'	3162	3025	52.22
7	E'	3162	3025	52.22
8	E'	1516	1450	14.85
8	E'	1516	1450	14.85
9	E'	902	863	4.40
9	E'	902	863	4.40
10	E"	3141	3005	0.00
10	E"	3141	3005	0.00
11	E"	1506	1441	0.00
11	E"	1506	1441	0.00
12	E"	1168	1118	0.00
12	E"	1168	1118	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16263.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15558.1 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 B1B95/6-31+G**

A	B	C
2.71796	0.65945	0.65945

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
C2	0.000	0.000	-0.767
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		1.5344	1.0914	1.0914	1.0914	2.1896	2.1896	2.1896
C2	1.5344		2.1896	2.1896	2.1896	1.0914	1.0914	1.0914
H3	1.0914	2.1896		1.7542	1.7542	2.3482	2.9310	2.9310
H4	1.0914	2.1896	1.7542		1.7542	2.9310	2.9310	2.3482
H5	1.0914	2.1896	1.7542	1.7542		2.9310	2.3482	2.9310
H6	2.1896	1.0914	2.3482	2.9310	2.9310		1.7542	1.7542
H7	2.1896	1.0914	2.9310	2.9310	2.3482	1.7542		1.7542
H8	2.1896	1.0914	2.9310	2.3482	2.9310	1.7542	1.7542

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.888	C1	C2	H7	111.888
C1	C2	H8	111.888	C2	C1	H3	111.888
C2	C1	H4	111.888	C2	C1	H5	111.888
H3	C1	H4	106.950	H3	C1	H5	106.950
H4	C1	H5	106.950	H6	C2	H7	106.950
H6	C2	H8	106.950	H7	C2	H8	106.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.477
2	C	-0.477
3	H	0.159
4	H	0.159
5	H	0.159
6	H	0.159
7	H	0.159
8	H	0.159

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	-14.886	0.000	0.000
y	0.000	-14.886	0.000
z	0.000	0.000	-15.510

Traceless
	x	y	z
x	0.312	0.000	0.000
y	0.000	0.312	0.000
z	0.000	0.000	-0.624

Polar
3z²-r²	-1.248
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	3.547	0.000	0.000
y	0.000	3.547	0.000
z	0.000	0.000	3.888

<r²> (average value of r²) Å²

<r²>	30.916
(<r²>)^1/2	5.560

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)