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 B3LYP/3-21G

	hartrees
Energy at 0K	-79.400644
Energy at 298.15K	-79.406580
HF Energy	-79.400644
Nuclear repulsion energy	41.980673

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/3-21G

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	3051	2944	0.00	183.84	0.01	0.02
2	A_1g	1461	1410	0.00	9.72	0.71	0.83
3	A_1g	974	940	0.00	7.89	0.29	0.45
4	A_1u	307	296	0.00	0.00	0.00	0.00
5	A_2u	3052	2945	46.98	0.00	0.00	0.00
6	A_2u	1472	1420	5.61	0.00	0.00	0.00
7	E_g	3097	2989	0.00	119.08	0.75	0.86
7	E_g	3097	2989	0.00	119.08	0.75	0.86
8	E_g	1573	1518	0.00	46.34	0.75	0.86
8	E_g	1573	1518	0.00	46.34	0.75	0.86
9	E_g	1258	1214	0.00	3.87	0.75	0.86
9	E_g	1258	1214	0.00	3.87	0.75	0.86
10	E_u	3125	3015	60.10	0.00	0.00	0.00
10	E_u	3125	3015	60.10	0.00	0.00	0.00
11	E_u	1575	1519	11.17	0.00	0.00	0.00
11	E_u	1575	1519	11.17	0.00	0.00	0.00
12	E_u	863	833	8.21	0.00	0.00	0.00
12	E_u	863	833	8.21	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16649.2 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 16064.8 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 B3LYP/3-21G

A	B	C
2.66019	0.65720	0.65720

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

Geometric Data calculated at B3LYP/3-21G

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	1.162
H4	-0.887	-0.512	1.162
H5	0.887	-0.512	1.162
H6	0.000	-1.024	-1.162
H7	-0.887	0.512	-1.162
H8	0.887	0.512	-1.162

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5444	1.0955	1.0955	1.0955	2.1888	2.1888	2.1888
C2	1.5444		2.1888	2.1888	2.1888	1.0955	1.0955	1.0955
H3	1.0955	2.1888		1.7731	1.7731	3.0978	2.5402	2.5402
H4	1.0955	2.1888	1.7731		1.7731	2.5402	2.5402	3.0978
H5	1.0955	2.1888	1.7731	1.7731		2.5402	3.0978	2.5402
H6	2.1888	1.0955	3.0978	2.5402	2.5402		1.7731	1.7731
H7	2.1888	1.0955	2.5402	2.5402	3.0978	1.7731		1.7731
H8	2.1888	1.0955	2.5402	3.0978	2.5402	1.7731	1.7731

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.864	C1	C2	H7	110.864
C1	C2	H8	110.864	C2	C1	H3	110.864
C2	C1	H4	110.864	C2	C1	H5	110.864
H3	C1	H4	108.044	H3	C1	H5	108.044
H4	C1	H5	108.044	H6	C2	H7	108.044
H6	C2	H8	108.044	H7	C2	H8	108.044

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.563
2	C	-0.563
3	H	0.188
4	H	0.188
5	H	0.188
6	H	0.188
7	H	0.188
8	H	0.188

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	-0.003	0.000	0.001	0.003

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.775	0.000	0.000
y	0.000	-14.775	0.000
z	0.000	0.000	-15.170

Traceless
	x	y	z
x	0.197	0.000	0.000
y	0.000	0.197	0.000
z	0.000	0.000	-0.394

Polar
3z²-r²	-0.789
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	3.129	0.000	0.000
y	0.000	3.129	0.000
z	0.000	0.000	3.340

<r²> (average value of r²) Å²

<r²>	30.861
(<r²>)^1/2	5.555

Conformer 2 (D3H)

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Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-79.396324
Energy at 298.15K
HF Energy	-79.396324
Nuclear repulsion energy	41.810349

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3067	2959	0.00
2	A₁'	1484	1432	0.00
3	A₁'	965	931	0.00
4	A₁"	299i	288i	0.00
5	A₂"	3060	2952	49.29
6	A₂"	1468	1417	5.56
7	E'	3132	3022	50.96
7	E'	3132	3022	50.96
8	E'	1584	1528	13.10
8	E'	1584	1528	13.10
9	E'	937	904	8.15
9	E'	937	904	8.15
10	E"	3108	2999	0.00
10	E"	3108	2999	0.00
11	E"	1572	1517	0.00
11	E"	1572	1517	0.00
12	E"	1210	1168	0.00
12	E"	1210	1168	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16415.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 15839.2 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/3-21G

A	B	C
2.68011	0.64579	0.64579

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

Geometric Data calculated at B3LYP/3-21G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.780
C2	0.000	0.000	-0.780
H3	0.000	1.020	1.177
H4	-0.883	-0.510	1.177
H5	0.883	-0.510	1.177
H6	0.000	1.020	-1.177
H7	0.883	-0.510	-1.177
H8	-0.883	-0.510	-1.177

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5592	1.0944	1.0944	1.0944	2.2062	2.2062	2.2062
C2	1.5592		2.2062	2.2062	2.2062	1.0944	1.0944	1.0944
H3	1.0944	2.2062		1.7665	1.7665	2.3533	2.9425	2.9425
H4	1.0944	2.2062	1.7665		1.7665	2.9425	2.9425	2.3533
H5	1.0944	2.2062	1.7665	1.7665		2.9425	2.3533	2.9425
H6	2.2062	1.0944	2.3533	2.9425	2.9425		1.7665	1.7665
H7	2.2062	1.0944	2.9425	2.9425	2.3533	1.7665		1.7665
H8	2.2062	1.0944	2.9425	2.3533	2.9425	1.7665	1.7665

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.271	C1	C2	H7	111.271
C1	C2	H8	111.271	C2	C1	H3	111.271
C2	C1	H4	111.271	C2	C1	H5	111.271
H3	C1	H4	107.613	H3	C1	H5	107.613
H4	C1	H5	107.613	H6	C2	H7	107.613
H6	C2	H8	107.613	H7	C2	H8	107.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.572
2	C	-0.572
3	H	0.191
4	H	0.191
5	H	0.191
6	H	0.191
7	H	0.191
8	H	0.191

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	-14.757	0.000	0.000
y	0.000	-14.757	0.000
z	0.000	0.000	-15.078

Traceless
	x	y	z
x	0.160	0.000	0.000
y	0.000	0.160	0.000
z	0.000	0.000	-0.321

Polar
3z²-r²	-0.641
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	3.060	0.000	0.000
y	0.000	3.060	0.000
z	0.000	0.000	3.292

<r²> (average value of r²) Å²

<r²>	31.125
(<r²>)^1/2	5.579

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)