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 PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-79.699365
Energy at 298.15K	-79.705228
HF Energy	-79.699365
Nuclear repulsion energy	41.825329

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 PBEPBEultrafine/cc-pVDZ

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	2971	2954	0.00	271.70	0.00	0.01
2	A_1g	1361	1353	0.00	5.81	0.71	0.83
3	A_1g	1005	1000	0.00	8.43	0.28	0.44
4	A_1u	312	310	0.00	0.00	0.00	0.00
5	A_2u	2970	2953	58.55	0.00	0.00	0.00
6	A_2u	1336	1328	0.00	0.00	0.00	0.00
7	E_g	3035	3017	0.00	155.89	0.75	0.86
7	E_g	3035	3017	0.00	155.89	0.75	0.86
8	E_g	1428	1419	0.00	31.38	0.75	0.86
8	E_g	1428	1419	0.00	31.38	0.75	0.86
9	E_g	1162	1155	0.00	0.78	0.75	0.86
9	E_g	1162	1155	0.00	0.78	0.75	0.86
10	E_u	3059	3041	53.68	0.00	0.00	0.00
10	E_u	3059	3041	53.68	0.00	0.00	0.00
11	E_u	1428	1420	8.02	0.00	0.00	0.00
11	E_u	1428	1420	8.02	0.00	0.00	0.00
12	E_u	797	792	5.62	0.00	0.00	0.00
12	E_u	797	792	5.62	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15885.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15793.6 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 PBEPBEultrafine/cc-pVDZ

A	B	C
2.61897	0.65914	0.65914

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.032	1.173
H4	-0.894	-0.516	1.173
H5	0.894	-0.516	1.173
H6	0.000	-1.032	-1.173
H7	-0.894	0.516	-1.173
H8	0.894	0.516	-1.173

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5294	1.1096	1.1096	1.1096	2.1954	2.1954	2.1954
C2	1.5294		2.1954	2.1954	2.1954	1.1096	1.1096	1.1096
H3	1.1096	2.1954		1.7870	1.7870	3.1246	2.5631	2.5631
H4	1.1096	2.1954	1.7870		1.7870	2.5631	2.5631	3.1246
H5	1.1096	2.1954	1.7870	1.7870		2.5631	3.1246	2.5631
H6	2.1954	1.1096	3.1246	2.5631	2.5631		1.7870	1.7870
H7	2.1954	1.1096	2.5631	2.5631	3.1246	1.7870		1.7870
H8	2.1954	1.1096	2.5631	3.1246	2.5631	1.7870	1.7870

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.597	C1	C2	H7	111.597
C1	C2	H8	111.597	C2	C1	H3	111.597
C2	C1	H4	111.597	C2	C1	H5	111.597
H3	C1	H4	107.264	H3	C1	H5	107.264
H4	C1	H5	107.264	H6	C2	H7	107.264
H6	C2	H8	107.264	H7	C2	H8	107.264

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.104
2	C	-0.104
3	H	0.035
4	H	0.035
5	H	0.035
6	H	0.035
7	H	0.035
8	H	0.035

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	-14.855	0.000	0.000
y	0.000	-14.855	0.000
z	0.000	0.000	-15.375

Traceless
	x	y	z
x	0.260	0.000	0.000
y	0.000	0.260	0.000
z	0.000	0.000	-0.520

Polar
3z²-r²	-1.041
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	3.609	0.000	0.000
y	0.000	3.609	0.000
z	0.000	0.000	4.029

<r²> (average value of r²) Å²

<r²>	31.048
(<r²>)^1/2	5.572

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-79.694811
Energy at 298.15K
HF Energy	-79.694811
Nuclear repulsion energy	41.664154

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2986	2968	0.00
2	A₁'	1370	1362	0.00
3	A₁'	1001	995	0.00
4	A₁"	304i	302i	0.00
5	A₂"	2978	2960	60.04
6	A₂"	1332	1324	0.00
7	E'	3064	3047	41.85
7	E'	3064	3047	41.85
8	E'	1430	1421	10.06
8	E'	1430	1421	10.06
9	E'	858	853	4.68
9	E'	858	853	4.68
10	E"	3044	3027	0.00
10	E"	3044	3027	0.00
11	E"	1426	1418	0.00
11	E"	1426	1418	0.00
12	E"	1113	1106	0.00
12	E"	1113	1106	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15615.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15525.2 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 PBEPBEultrafine/cc-pVDZ

A	B	C
2.64211	0.64806	0.64806

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is D_3h

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	1.027	1.188
H4	-0.890	-0.514	1.188
H5	0.890	-0.514	1.188
H6	0.000	1.027	-1.188
H7	0.890	-0.514	-1.188
H8	-0.890	-0.514	-1.188

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5430	1.1085	1.1085	1.1085	2.2126	2.2126	2.2126
C2	1.5430		2.2126	2.2126	2.2126	1.1085	1.1085	1.1085
H3	1.1085	2.2126		1.7792	1.7792	2.3764	2.9686	2.9686
H4	1.1085	2.2126	1.7792		1.7792	2.9686	2.9686	2.3764
H5	1.1085	2.2126	1.7792	1.7792		2.9686	2.3764	2.9686
H6	2.2126	1.1085	2.3764	2.9686	2.9686		1.7792	1.7792
H7	2.2126	1.1085	2.9686	2.9686	2.3764	1.7792		1.7792
H8	2.2126	1.1085	2.9686	2.3764	2.9686	1.7792	1.7792

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	112.080	C1	C2	H7	112.080
C1	C2	H8	112.080	C2	C1	H3	112.080
C2	C1	H4	112.080	C2	C1	H5	112.080
H3	C1	H4	106.741	H3	C1	H5	106.741
H4	C1	H5	106.741	H6	C2	H7	106.741
H6	C2	H8	106.741	H7	C2	H8	106.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.105
2	C	-0.105
3	H	0.035
4	H	0.035
5	H	0.035
6	H	0.035
7	H	0.035
8	H	0.035

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	-14.844	0.000	0.000
y	0.000	-14.844	0.000
z	0.000	0.000	-15.367

Traceless
	x	y	z
x	0.261	0.000	0.000
y	0.000	0.261	0.000
z	0.000	0.000	-0.523

Polar
3z²-r²	-1.046
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	3.530	0.000	0.000
y	0.000	3.530	0.000
z	0.000	0.000	3.969

<r²> (average value of r²) Å²

<r²>	31.325
(<r²>)^1/2	5.597

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)