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)

Jump to S1C2

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-79.818877
Energy at 298.15K	-79.824771
HF Energy	-79.818877
Nuclear repulsion energy	41.928900

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 B3LYP/LANL2DZ

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	3040	2922	0.00	257.08	0.01	0.02
2	A_1g	1440	1384	0.00	2.64	0.68	0.81
3	A_1g	1015	975	0.00	16.87	0.27	0.42
4	A_1u	295	284	0.00	0.00	0.00	0.00
5	A_2u	3035	2917	74.42	0.00	0.00	0.00
6	A_2u	1438	1382	16.40	0.00	0.00	0.00
7	E_g	3110	2989	0.00	112.58	0.75	0.86
7	E_g	3110	2989	0.00	112.58	0.75	0.86
8	E_g	1528	1469	0.00	32.04	0.75	0.86
8	E_g	1528	1469	0.00	32.04	0.75	0.86
9	E_g	1231	1183	0.00	5.38	0.75	0.86
9	E_g	1231	1183	0.00	5.38	0.75	0.86
10	E_u	3138	3016	107.23	0.00	0.00	0.00
10	E_u	3138	3016	107.23	0.00	0.00	0.00
11	E_u	1529	1470	18.96	0.00	0.00	0.00
11	E_u	1529	1470	18.97	0.00	0.00	0.00
12	E_u	840	807	12.09	0.00	0.00	0.00
12	E_u	840	807	12.09	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16505.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15865.0 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 B3LYP/LANL2DZ

A	B	C
2.65850	0.65586	0.65586

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is D_3d

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	1.024	1.168
H4	-0.887	-0.512	1.168
H5	0.887	-0.512	1.168
H6	0.000	-1.024	-1.168
H7	-0.887	0.512	-1.168
H8	0.887	0.512	-1.168

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5431	1.0980	1.0980	1.0980	2.1930	2.1930	2.1930
C2	1.5431		2.1930	2.1930	2.1930	1.0980	1.0980	1.0980
H3	1.0980	2.1930		1.7737	1.7737	3.1062	2.5500	2.5500
H4	1.0980	2.1930	1.7737		1.7737	2.5500	2.5500	3.1062
H5	1.0980	2.1930	1.7737	1.7737		2.5500	3.1062	2.5500
H6	2.1930	1.0980	3.1062	2.5500	2.5500		1.7737	1.7737
H7	2.1930	1.0980	2.5500	2.5500	3.1062	1.7737		1.7737
H8	2.1930	1.0980	2.5500	3.1062	2.5500	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	111.148	C1	C2	H7	111.148
C1	C2	H8	111.148	C2	C1	H3	111.148
C2	C1	H4	111.148	C2	C1	H5	111.148
H3	C1	H4	107.744	H3	C1	H5	107.744
H4	C1	H5	107.744	H6	C2	H7	107.744
H6	C2	H8	107.744	H7	C2	H8	107.744

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.590
2	C	-0.590
3	H	0.197
4	H	0.197
5	H	0.197
6	H	0.197
7	H	0.197
8	H	0.197

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	-14.563	0.000	0.000
y	0.000	-14.563	0.000
z	0.000	0.000	-15.054

Traceless
	x	y	z
x	0.246	0.000	0.000
y	0.000	0.246	0.000
z	0.000	0.000	-0.491

Polar
3z²-r²	-0.983
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	3.199	0.000	0.000
y	0.000	3.199	0.000
z	0.000	0.000	3.440

<r²> (average value of r²) Å²

<r²>	30.815
(<r²>)^1/2	5.551

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-79.814932
Energy at 298.15K
HF Energy	-79.814932
Nuclear repulsion energy	41.787133

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3054	2936	0.00
2	A₁'	1467	1410	0.00
3	A₁'	1009	970	0.00
4	A₁"	283i	272i	0.00
5	A₂"	3042	2924	79.31
6	A₂"	1439	1383	18.42
7	E'	3143	3022	94.15
7	E'	3143	3022	94.14
8	E'	1537	1477	21.07
8	E'	1537	1477	21.07
9	E'	915	880	13.39
9	E'	915	880	13.39
10	E"	3118	2997	0.00
10	E"	3118	2997	0.00
11	E"	1527	1467	0.00
11	E"	1527	1467	0.00
12	E"	1191	1145	0.00
12	E"	1191	1145	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16295.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15662.7 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 B3LYP/LANL2DZ

A	B	C
2.68044	0.64595	0.64595

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
C2	0.000	0.000	-0.778
H3	0.000	1.020	1.182
H4	-0.883	-0.510	1.182
H5	0.883	-0.510	1.182
H6	0.000	1.020	-1.182
H7	0.883	-0.510	-1.182
H8	-0.883	-0.510	-1.182

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5551	1.0970	1.0970	1.0970	2.2087	2.2087	2.2087
C2	1.5551		2.2087	2.2087	2.2087	1.0970	1.0970	1.0970
H3	1.0970	2.2087		1.7664	1.7664	2.3633	2.9505	2.9505
H4	1.0970	2.2087	1.7664		1.7664	2.9505	2.9505	2.3633
H5	1.0970	2.2087	1.7664	1.7664		2.9505	2.3633	2.9505
H6	2.2087	1.0970	2.3633	2.9505	2.9505		1.7664	1.7664
H7	2.2087	1.0970	2.9505	2.9505	2.3633	1.7664		1.7664
H8	2.2087	1.0970	2.9505	2.3633	2.9505	1.7664	1.7664

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.616	C1	C2	H7	111.616
C1	C2	H8	111.616	C2	C1	H3	111.616
C2	C1	H4	111.616	C2	C1	H5	111.616
H3	C1	H4	107.244	H3	C1	H5	107.244
H4	C1	H5	107.244	H6	C2	H7	107.244
H6	C2	H8	107.244	H7	C2	H8	107.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.612
2	C	-0.612
3	H	0.204
4	H	0.204
5	H	0.204
6	H	0.204
7	H	0.204
8	H	0.204

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	-14.563	0.000	0.000
y	0.000	-14.563	0.000
z	0.000	0.000	-15.028

Traceless
	x	y	z
x	0.233	0.000	0.000
y	0.000	0.233	0.000
z	0.000	0.000	-0.465

Polar
3z²-r²	-0.930
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	3.158	0.000	0.000
y	0.000	3.158	0.000
z	0.000	0.000	3.314

<r²> (average value of r²) Å²

<r²>	31.065
(<r²>)^1/2	5.574

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)