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 HF/aug-cc-pVQZ

	hartrees
Energy at 0K	-79.265431
Energy at 298.15K	-79.271435
HF Energy	-79.265431
Nuclear repulsion energy	42.471338

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 HF/aug-cc-pVQZ

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	3158	2869	0.00	343.47	0.01	0.01
2	A_1g	1549	1407	0.00	0.35	0.24	0.38
3	A_1g	1049	953	0.00	15.78	0.20	0.33
4	A_1u	328	298	0.00	0.00	0.00	0.00
5	A_2u	3152	2863	72.97	0.00	0.00	0.00
6	A_2u	1522	1383	0.31	0.00	0.00	0.00
7	E_g	3194	2902	0.00	125.60	0.75	0.86
7	E_g	3194	2902	0.00	125.60	0.75	0.86
8	E_g	1614	1467	0.00	8.51	0.75	0.86
8	E_g	1614	1467	0.00	8.51	0.75	0.86
9	E_g	1324	1202	0.00	0.13	0.75	0.86
9	E_g	1324	1202	0.00	0.13	0.75	0.86
10	E_u	3221	2927	97.43	0.00	0.00	0.00
10	E_u	3221	2927	97.43	0.00	0.00	0.00
11	E_u	1619	1471	7.57	0.00	0.00	0.00
11	E_u	1619	1471	7.57	0.00	0.00	0.00
12	E_u	881	800	2.26	0.00	0.00	0.00
12	E_u	881	800	2.26	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17231.2 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 15654.5 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 HF/aug-cc-pVQZ

A	B	C
2.73218	0.67242	0.67242

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

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
H3	0.000	1.010	1.154
H4	-0.875	-0.505	1.154
H5	0.875	-0.505	1.154
H6	0.000	-1.010	-1.154
H7	-0.875	0.505	-1.154
H8	0.875	0.505	-1.154

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5238	1.0836	1.0836	1.0836	2.1659	2.1659	2.1659
C2	1.5238		2.1659	2.1659	2.1659	1.0836	1.0836	1.0836
H3	1.0836	2.1659		1.7496	1.7496	3.0673	2.5194	2.5194
H4	1.0836	2.1659	1.7496		1.7496	2.5194	2.5194	3.0673
H5	1.0836	2.1659	1.7496	1.7496		2.5194	3.0673	2.5194
H6	2.1659	1.0836	3.0673	2.5194	2.5194		1.7496	1.7496
H7	2.1659	1.0836	2.5194	2.5194	3.0673	1.7496		1.7496
H8	2.1659	1.0836	2.5194	3.0673	2.5194	1.7496	1.7496

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.214	C1	C2	H7	111.214
C1	C2	H8	111.214	C2	C1	H3	111.214
C2	C1	H4	111.214	C2	C1	H5	111.214
H3	C1	H4	107.673	H3	C1	H5	107.673
H4	C1	H5	107.673	H6	C2	H7	107.673
H6	C2	H8	107.673	H7	C2	H8	107.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.747
2	C	-0.747
3	H	0.249
4	H	0.249
5	H	0.249
6	H	0.249
7	H	0.249
8	H	0.249

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	-14.884	0.000	0.000
y	0.000	-14.884	0.000
z	0.000	0.000	-15.638

Traceless
	x	y	z
x	0.377	0.000	0.000
y	0.000	0.377	0.000
z	0.000	0.000	-0.754

Polar
3z²-r²	-1.509
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	3.836	0.000	0.000
y	0.000	3.836	0.000
z	0.000	0.000	4.339

<r²> (average value of r²) Å²

<r²>	30.532
(<r²>)^1/2	5.526

Conformer 2 (D3H)

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Energy calculated at HF/aug-cc-pVQZ

	hartrees
Energy at 0K	-79.260591
Energy at 298.15K
HF Energy	-79.260591
Nuclear repulsion energy	42.300455

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 HF/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3173	2883	0.00
2	A₁'	1562	1419	0.00
3	A₁'	1047	951	0.00
4	A₁"	321i	291i	0.00
5	A₂"	3160	2871	77.15
6	A₂"	1519	1380	0.06
7	E'	3230	2935	85.03
7	E'	3230	2935	85.03
8	E'	1624	1476	9.15
8	E'	1624	1476	9.15
9	E'	958	870	1.78
9	E'	958	870	1.78
10	E"	3203	2910	0.00
10	E"	3203	2910	0.00
11	E"	1613	1465	0.00
11	E"	1613	1465	0.00
12	E"	1277	1160	0.00
12	E"	1277	1160	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16974.8 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 15421.6 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 HF/aug-cc-pVQZ

A	B	C
2.75357	0.66073	0.66073

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

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
H3	0.000	1.006	1.168
H4	-0.871	-0.503	1.168
H5	0.871	-0.503	1.168
H6	0.000	1.006	-1.168
H7	0.871	-0.503	-1.168
H8	-0.871	-0.503	-1.168

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5385	1.0824	1.0824	1.0824	2.1831	2.1831	2.1831
C2	1.5385		2.1831	2.1831	2.1831	1.0824	1.0824	1.0824
H3	1.0824	2.1831		1.7428	1.7428	2.3362	2.9146	2.9146
H4	1.0824	2.1831	1.7428		1.7428	2.9146	2.9146	2.3362
H5	1.0824	2.1831	1.7428	1.7428		2.9146	2.3362	2.9146
H6	2.1831	1.0824	2.3362	2.9146	2.9146		1.7428	1.7428
H7	2.1831	1.0824	2.9146	2.9146	2.3362	1.7428		1.7428
H8	2.1831	1.0824	2.9146	2.3362	2.9146	1.7428	1.7428

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.623	C1	C2	H7	111.623
C1	C2	H8	111.623	C2	C1	H3	111.623
C2	C1	H4	111.623	C2	C1	H5	111.623
H3	C1	H4	107.237	H3	C1	H5	107.237
H4	C1	H5	107.237	H6	C2	H7	107.237
H6	C2	H8	107.237	H7	C2	H8	107.237

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.739
2	C	-0.739
3	H	0.246
4	H	0.246
5	H	0.246
6	H	0.246
7	H	0.246
8	H	0.246

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	-14.864	0.000	0.000
y	0.000	-14.864	0.000
z	0.000	0.000	-15.637

Traceless
	x	y	z
x	0.386	0.000	0.000
y	0.000	0.386	0.000
z	0.000	0.000	-0.773

Polar
3z²-r²	-1.546
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	3.802	0.000	0.000
y	0.000	3.802	0.000
z	0.000	0.000	4.371

<r²> (average value of r²) Å²

<r²>	30.807
(<r²>)^1/2	5.550

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HF/aug-cc-pVQZ

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: HF/aug-cc-pVQZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)