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 BLYP/3-21G

	hartrees
Energy at 0K	-79.333451
Energy at 298.15K	-79.339349
HF Energy	-79.333451
Nuclear repulsion energy	41.687367

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/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	2973	2957	0.00	184.44	0.01	0.02
2	A_1g	1422	1414	0.00	11.56	0.69	0.81
3	A_1g	941	936	0.00	6.71	0.29	0.45
4	A_1u	303	301	0.00	0.00	0.00	0.00
5	A_2u	2974	2958	51.08	0.00	0.00	0.00
6	A_2u	1434	1426	2.83	0.00	0.00	0.00
7	E_g	3015	2999	0.00	118.40	0.75	0.86
7	E_g	3015	2999	0.00	118.39	0.75	0.86
8	E_g	1537	1528	0.00	47.07	0.75	0.86
8	E_g	1537	1528	0.00	47.07	0.75	0.86
9	E_g	1225	1218	0.00	4.13	0.75	0.86
9	E_g	1225	1218	0.00	4.13	0.75	0.86
10	E_u	3044	3027	67.37	0.00	0.00	0.00
10	E_u	3044	3027	67.36	0.00	0.00	0.00
11	E_u	1540	1531	9.25	0.00	0.00	0.00
11	E_u	1540	1531	9.25	0.00	0.00	0.00
12	E_u	841	836	7.63	0.00	0.00	0.00
12	E_u	841	836	7.63	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16224.7 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 16135.5 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/3-21G

A	B	C
2.62393	0.64782	0.64782

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

Geometric Data calculated at BLYP/3-21G

Point Group is D_3d

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	1.031	1.170
H4	-0.893	-0.515	1.170
H5	0.893	-0.515	1.170
H6	0.000	-1.031	-1.170
H7	-0.893	0.515	-1.170
H8	0.893	0.515	-1.170

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5560	1.1029	1.1029	1.1029	2.2042	2.2042	2.2042
C2	1.5560		2.2042	2.2042	2.2042	1.1029	1.1029	1.1029
H3	1.1029	2.2042		1.7853	1.7853	3.1192	2.5577	2.5577
H4	1.1029	2.2042	1.7853		1.7853	2.5577	2.5577	3.1192
H5	1.1029	2.2042	1.7853	1.7853		2.5577	3.1192	2.5577
H6	2.2042	1.1029	3.1192	2.5577	2.5577		1.7853	1.7853
H7	2.2042	1.1029	2.5577	2.5577	3.1192	1.7853		1.7853
H8	2.2042	1.1029	2.5577	3.1192	2.5577	1.7853	1.7853

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.843	C1	C2	H7	110.843
C1	C2	H8	110.843	C2	C1	H3	110.843
C2	C1	H4	110.843	C2	C1	H5	110.843
H3	C1	H4	108.065	H3	C1	H5	108.065
H4	C1	H5	108.065	H6	C2	H7	108.065
H6	C2	H8	108.065	H7	C2	H8	108.065

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.525
2	C	-0.525
3	H	0.175
4	H	0.175
5	H	0.175
6	H	0.175
7	H	0.175
8	H	0.175

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	-14.812	0.000	0.000
y	0.000	-14.812	0.000
z	0.000	0.000	-15.182

Traceless
	x	y	z
x	0.185	0.000	0.000
y	0.000	0.185	0.000
z	0.000	0.000	-0.370

Polar
3z²-r²	-0.741
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	3.177	0.000	0.000
y	0.000	3.177	0.000
z	0.000	0.000	3.416

<r²> (average value of r²) Å²

<r²>	31.185
(<r²>)^1/2	5.584

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-79.329196
Energy at 298.15K
HF Energy	-79.329196
Nuclear repulsion energy	41.516179

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2989	2973	0.00
2	A₁'	1445	1437	0.00
3	A₁'	932	927	0.00
4	A₁"	294i	293i	0.00
5	A₂"	2983	2966	53.33
6	A₂"	1430	1422	2.88
7	E'	3051	3034	57.55
7	E'	3051	3034	57.55
8	E'	1547	1539	11.05
8	E'	1547	1539	11.05
9	E'	913	908	7.59
9	E'	913	908	7.59
10	E"	3027	3010	0.00
10	E"	3027	3010	0.00
11	E"	1538	1529	0.00
11	E"	1538	1529	0.00
12	E"	1176	1169	0.00
12	E"	1176	1169	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15992.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15904.4 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/3-21G

A	B	C
2.64333	0.63646	0.63646

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

Geometric Data calculated at BLYP/3-21G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.786
C2	0.000	0.000	-0.786
H3	0.000	1.027	1.185
H4	-0.889	-0.513	1.185
H5	0.889	-0.513	1.185
H6	0.000	1.027	-1.185
H7	0.889	-0.513	-1.185
H8	-0.889	-0.513	-1.185

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5711	1.1018	1.1018	1.1018	2.2219	2.2219	2.2219
C2	1.5711		2.2219	2.2219	2.2219	1.1018	1.1018	1.1018
H3	1.1018	2.2219		1.7788	1.7788	2.3694	2.9628	2.9628
H4	1.1018	2.2219	1.7788		1.7788	2.9628	2.9628	2.3694
H5	1.1018	2.2219	1.7788	1.7788		2.9628	2.3694	2.9628
H6	2.2219	1.1018	2.3694	2.9628	2.9628		1.7788	1.7788
H7	2.2219	1.1018	2.9628	2.9628	2.3694	1.7788		1.7788
H8	2.2219	1.1018	2.9628	2.3694	2.9628	1.7788	1.7788

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.239	C1	C2	H7	111.239
C1	C2	H8	111.239	C2	C1	H3	111.239
C2	C1	H4	111.239	C2	C1	H5	111.239
H3	C1	H4	107.647	H3	C1	H5	107.647
H4	C1	H5	107.647	H6	C2	H7	107.647
H6	C2	H8	107.647	H7	C2	H8	107.647

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.534
2	C	-0.534
3	H	0.178
4	H	0.178
5	H	0.178
6	H	0.178
7	H	0.178
8	H	0.178

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	-14.791	0.000	0.000
y	0.000	-14.791	0.000
z	0.000	0.000	-15.099

Traceless
	x	y	z
x	0.154	0.000	0.000
y	0.000	0.154	0.000
z	0.000	0.000	-0.308

Polar
3z²-r²	-0.615
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	3.106	0.000	0.000
y	0.000	3.106	0.000
z	0.000	0.000	3.364

<r²> (average value of r²) Å²

<r²>	31.457
(<r²>)^1/2	5.609

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: BLYP/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: BLYP/3-21G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)