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 PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-79.722392
Energy at 298.15K	-79.728307
HF Energy	-79.722392
Nuclear repulsion energy	42.112334

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 PBE1PBE/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	3058	2940	0.00	265.52	0.01	0.01
2	A_1g	1412	1358	0.00	3.72	0.75	0.85
3	A_1g	1039	999	0.00	9.65	0.28	0.44
4	A_1u	321	308	0.00	0.00	0.00	0.00
5	A_2u	3055	2937	56.06	0.00	0.00	0.00
6	A_2u	1380	1326	0.36	0.00	0.00	0.00
7	E_g	3126	3006	0.00	153.37	0.75	0.86
7	E_g	3126	3006	0.00	153.37	0.75	0.86
8	E_g	1476	1419	0.00	29.16	0.75	0.86
8	E_g	1476	1419	0.00	29.16	0.75	0.86
9	E_g	1204	1157	0.00	0.70	0.75	0.86
9	E_g	1204	1157	0.00	0.70	0.75	0.86
10	E_u	3150	3029	51.22	0.00	0.00	0.00
10	E_u	3150	3029	51.23	0.00	0.00	0.00
11	E_u	1476	1419	9.51	0.00	0.00	0.00
11	E_u	1476	1419	9.51	0.00	0.00	0.00
12	E_u	820	788	5.70	0.00	0.00	0.00
12	E_u	820	788	5.70	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16383.0 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 15752.2 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 PBE1PBE/cc-pVDZ

A	B	C
2.65535	0.66790	0.66790

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.760
C2	0.000	0.000	-0.760
H3	0.000	1.025	1.164
H4	-0.887	-0.512	1.164
H5	0.887	-0.512	1.164
H6	0.000	-1.025	-1.164
H7	-0.887	0.512	-1.164
H8	0.887	0.512	-1.164

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5202	1.1015	1.1015	1.1015	2.1803	2.1803	2.1803
C2	1.5202		2.1803	2.1803	2.1803	1.1015	1.1015	1.1015
H3	1.1015	2.1803		1.7747	1.7747	3.1021	2.5442	2.5442
H4	1.1015	2.1803	1.7747		1.7747	2.5442	2.5442	3.1021
H5	1.1015	2.1803	1.7747	1.7747		2.5442	3.1021	2.5442
H6	2.1803	1.1015	3.1021	2.5442	2.5442		1.7747	1.7747
H7	2.1803	1.1015	2.5442	2.5442	3.1021	1.7747		1.7747
H8	2.1803	1.1015	2.5442	3.1021	2.5442	1.7747	1.7747

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.532	C1	C2	H7	111.532
C1	C2	H8	111.532	C2	C1	H3	111.532
C2	C1	H4	111.532	C2	C1	H5	111.532
H3	C1	H4	107.334	H3	C1	H5	107.334
H4	C1	H5	107.334	H6	C2	H7	107.334
H6	C2	H8	107.334	H7	C2	H8	107.334

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.136
2	C	-0.136
3	H	0.045
4	H	0.045
5	H	0.045
6	H	0.045
7	H	0.045
8	H	0.045

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	-14.736	0.000	0.000
y	0.000	-14.736	0.000
z	0.000	0.000	-15.309

Traceless
	x	y	z
x	0.287	0.000	0.000
y	0.000	0.287	0.000
z	0.000	0.000	-0.573

Polar
3z²-r²	-1.147
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	3.509	0.000	0.000
y	0.000	3.509	0.000
z	0.000	0.000	3.899

<r²> (average value of r²) Å²

<r²>	30.691
(<r²>)^1/2	5.540

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-79.717648
Energy at 298.15K
HF Energy	-79.717648
Nuclear repulsion energy	41.957302

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3072	2954	0.00
2	A₁'	1421	1366	0.00
3	A₁'	1038	998	0.00
4	A₁"	313i	301i	0.00
5	A₂"	3062	2944	58.03
6	A₂"	1375	1322	0.25
7	E'	3155	3034	39.85
7	E'	3155	3034	39.85
8	E'	1478	1421	11.78
8	E'	1478	1421	11.77
9	E'	885	851	4.78
9	E'	885	851	4.78
10	E"	3135	3014	0.00
10	E"	3135	3014	0.00
11	E"	1472	1416	0.00
11	E"	1472	1416	0.00
12	E"	1153	1108	0.00
12	E"	1153	1108	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16104.9 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 15484.9 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 PBE1PBE/cc-pVDZ

A	B	C
2.67870	0.65708	0.65708

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
C2	0.000	0.000	-0.767
H3	0.000	1.020	1.179
H4	-0.883	-0.510	1.179
H5	0.883	-0.510	1.179
H6	0.000	1.020	-1.179
H7	0.883	-0.510	-1.179
H8	-0.883	-0.510	-1.179

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5331	1.1004	1.1004	1.1004	2.1969	2.1969	2.1969
C2	1.5331		2.1969	2.1969	2.1969	1.1004	1.1004	1.1004
H3	1.1004	2.1969		1.7670	1.7670	2.3582	2.9467	2.9467
H4	1.1004	2.1969	1.7670		1.7670	2.9467	2.9467	2.3582
H5	1.1004	2.1969	1.7670	1.7670		2.9467	2.3582	2.9467
H6	2.1969	1.1004	2.3582	2.9467	2.9467		1.7670	1.7670
H7	2.1969	1.1004	2.9467	2.9467	2.3582	1.7670		1.7670
H8	2.1969	1.1004	2.9467	2.3582	2.9467	1.7670	1.7670

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	112.019	C1	C2	H7	112.019
C1	C2	H8	112.019	C2	C1	H3	112.019
C2	C1	H4	112.019	C2	C1	H5	112.019
H3	C1	H4	106.808	H3	C1	H5	106.808
H4	C1	H5	106.808	H6	C2	H7	106.808
H6	C2	H8	106.808	H7	C2	H8	106.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	C	-0.137
3	H	0.046
4	H	0.046
5	H	0.046
6	H	0.046
7	H	0.046
8	H	0.046

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	-14.726	0.000	0.000
y	0.000	-14.726	0.000
z	0.000	0.000	-15.291

Traceless
	x	y	z
x	0.283	0.000	0.000
y	0.000	0.283	0.000
z	0.000	0.000	-0.565

Polar
3z²-r²	-1.130
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	3.436	0.000	0.000
y	0.000	3.436	0.000
z	0.000	0.000	3.842

<r²> (average value of r²) Å²

<r²>	30.952
(<r²>)^1/2	5.563

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBE1PBE/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: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)