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 BLYP/6-311G*

	hartrees
Energy at 0K	-79.784000
Energy at 298.15K	-79.789866
HF Energy	-79.784000
Nuclear repulsion energy	41.893057

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 BLYP/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	2954	2947	0.00	245.83	0.01	0.02
2	A_1g	1398	1394	0.00	4.43	0.75	0.86
3	A_1g	966	963	0.00	8.96	0.29	0.44
4	A_1u	299	299	0.00	0.00	0.00	0.00
5	A_2u	2955	2948	74.05	0.00	0.00	0.00
6	A_2u	1388	1385	1.66	0.00	0.00	0.00
7	E_g	2993	2986	0.00	157.68	0.75	0.86
7	E_g	2993	2986	0.00	157.68	0.75	0.86
8	E_g	1487	1483	0.00	28.19	0.75	0.86
8	E_g	1487	1483	0.00	28.19	0.75	0.86
9	E_g	1195	1192	0.00	1.01	0.75	0.86
9	E_g	1195	1192	0.00	1.01	0.75	0.86
10	E_u	3020	3012	92.10	0.00	0.00	0.00
10	E_u	3020	3012	92.10	0.00	0.00	0.00
11	E_u	1490	1487	11.27	0.00	0.00	0.00
11	E_u	1490	1487	11.27	0.00	0.00	0.00
12	E_u	813	811	4.43	0.00	0.00	0.00
12	E_u	813	811	4.43	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15977.9 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 15937.9 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 BLYP/6-311G*

A	B	C
2.65849	0.65528	0.65528

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

Geometric Data calculated at BLYP/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.024	1.173
H4	-0.887	-0.512	1.173
H5	0.887	-0.512	1.173
H6	0.000	-1.024	-1.173
H7	-0.887	0.512	-1.173
H8	0.887	0.512	-1.173

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5403	1.1004	1.1004	1.1004	2.1965	2.1965	2.1965
C2	1.5403		2.1965	2.1965	2.1965	1.1004	1.1004	1.1004
H3	1.1004	2.1965		1.7737	1.7737	3.1143	2.5599	2.5599
H4	1.1004	2.1965	1.7737		1.7737	2.5599	2.5599	3.1143
H5	1.1004	2.1965	1.7737	1.7737		2.5599	3.1143	2.5599
H6	2.1965	1.1004	3.1143	2.5599	2.5599		1.7737	1.7737
H7	2.1965	1.1004	2.5599	2.5599	3.1143	1.7737		1.7737
H8	2.1965	1.1004	2.5599	3.1143	2.5599	1.7737	1.7737

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.478	C1	C2	H7	111.478
C1	C2	H8	111.478	C2	C1	H3	111.478
C2	C1	H4	111.478	C2	C1	H5	111.478
H3	C1	H4	107.392	H3	C1	H5	107.392
H4	C1	H5	107.392	H6	C2	H7	107.392
H6	C2	H8	107.392	H7	C2	H8	107.392

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.582
2	C	-0.582
3	H	0.194
4	H	0.194
5	H	0.194
6	H	0.194
7	H	0.194
8	H	0.194

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	-15.202	0.000	0.000
y	0.000	-15.202	0.000
z	0.000	0.000	-15.908

Traceless
	x	y	z
x	0.353	0.000	0.000
y	0.000	0.353	0.000
z	0.000	0.000	-0.706

Polar
3z²-r²	-1.412
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	3.670	0.000	0.000
y	0.000	3.670	0.000
z	0.000	0.000	4.060

<r²> (average value of r²) Å²

<r²>	31.307
(<r²>)^1/2	5.595

Conformer 2 (D3H)

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Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-79.779893
Energy at 298.15K
HF Energy	-79.779893
Nuclear repulsion energy	41.726226

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2971	2963	0.00
2	A₁'	1422	1419	0.00
3	A₁'	961	958	0.00
4	A₁"	291i	290i	0.00
5	A₂"	2964	2956	75.53
6	A₂"	1388	1384	1.61
7	E'	3028	3020	79.16
7	E'	3028	3020	79.17
8	E'	1497	1493	12.43
8	E'	1497	1493	12.43
9	E'	887	885	4.27
9	E'	887	885	4.27
10	E"	3004	2996	0.00
10	E"	3004	2996	0.00
11	E"	1488	1484	0.00
11	E"	1488	1484	0.00
12	E"	1148	1145	0.00
12	E"	1148	1145	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15757.9 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 15718.5 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 BLYP/6-311G*

A	B	C
2.68136	0.64388	0.64388

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

Geometric Data calculated at BLYP/6-311G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
C2	0.000	0.000	-0.777
H3	0.000	1.020	1.188
H4	-0.883	-0.510	1.188
H5	0.883	-0.510	1.188
H6	0.000	1.020	-1.188
H7	0.883	-0.510	-1.188
H8	-0.883	-0.510	-1.188

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5548	1.0992	1.0992	1.0992	2.2141	2.2141	2.2141
C2	1.5548		2.2141	2.2141	2.2141	1.0992	1.0992	1.0992
H3	1.0992	2.2141		1.7661	1.7661	2.3760	2.9605	2.9605
H4	1.0992	2.2141	1.7661		1.7661	2.9605	2.9605	2.3760
H5	1.0992	2.2141	1.7661	1.7661		2.9605	2.3760	2.9605
H6	2.2141	1.0992	2.3760	2.9605	2.9605		1.7661	1.7661
H7	2.2141	1.0992	2.9605	2.9605	2.3760	1.7661		1.7661
H8	2.2141	1.0992	2.9605	2.3760	2.9605	1.7661	1.7661

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.934	C1	C2	H7	111.934
C1	C2	H8	111.934	C2	C1	H3	111.934
C2	C1	H4	111.934	C2	C1	H5	111.934
H3	C1	H4	106.900	H3	C1	H5	106.900
H4	C1	H5	106.900	H6	C2	H7	106.900
H6	C2	H8	106.900	H7	C2	H8	106.900

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.595
2	C	-0.595
3	H	0.198
4	H	0.198
5	H	0.198
6	H	0.198
7	H	0.198
8	H	0.198

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	-15.194	0.000	0.000
y	0.000	-15.194	0.000
z	0.000	0.000	-15.852

Traceless
	x	y	z
x	0.329	0.000	0.000
y	0.000	0.329	0.000
z	0.000	0.000	-0.658

Polar
3z²-r²	-1.317
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	3.605	0.000	0.000
y	0.000	3.605	0.000
z	0.000	0.000	3.969

<r²> (average value of r²) Å²

<r²>	31.585
(<r²>)^1/2	5.620

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

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All results from a given calculation for C2H6 (Ethane)

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)