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 HF/cc-pVDZ

	hartrees
Energy at 0K	-79.234945
Energy at 298.15K	-79.240958
HF Energy	-79.234945
Nuclear repulsion energy	42.252370

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/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	3179	2887	0.00	269.77	0.01	0.03
2	A_1g	1540	1399	0.00	1.47	0.50	0.67
3	A_1g	1062	965	0.00	14.98	0.28	0.44
4	A_1u	340	309	0.00	0.00	0.00	0.00
5	A_2u	3169	2877	76.02	0.00	0.00	0.00
6	A_2u	1502	1363	0.00	0.00	0.00	0.00
7	E_g	3230	2933	0.00	168.58	0.75	0.86
7	E_g	3230	2933	0.00	168.58	0.75	0.86
8	E_g	1596	1449	0.00	27.39	0.75	0.86
8	E_g	1596	1449	0.00	27.39	0.75	0.86
9	E_g	1313	1192	0.00	0.96	0.75	0.86
9	E_g	1313	1192	0.00	0.96	0.75	0.86
10	E_u	3255	2956	93.89	0.00	0.00	0.00
10	E_u	3255	2956	93.89	0.00	0.00	0.00
11	E_u	1599	1452	7.01	0.00	0.00	0.00
11	E_u	1599	1452	7.01	0.00	0.00	0.00
12	E_u	877	797	2.73	0.00	0.00	0.00
12	E_u	877	797	2.73	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17266.5 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 15678.0 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/cc-pVDZ

A	B	C
2.68722	0.66868	0.66868

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.019	1.159
H4	-0.882	-0.509	1.159
H5	0.882	-0.509	1.159
H6	0.000	-1.019	-1.159
H7	-0.882	0.509	-1.159
H8	0.882	0.509	-1.159

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5251	1.0928	1.0928	1.0928	2.1745	2.1745	2.1745
C2	1.5251		2.1745	2.1745	2.1745	1.0928	1.0928	1.0928
H3	1.0928	2.1745		1.7642	1.7642	3.0854	2.5313	2.5313
H4	1.0928	2.1745	1.7642		1.7642	2.5313	2.5313	3.0854
H5	1.0928	2.1745	1.7642	1.7642		2.5313	3.0854	2.5313
H6	2.1745	1.0928	3.0854	2.5313	2.5313		1.7642	1.7642
H7	2.1745	1.0928	2.5313	2.5313	3.0854	1.7642		1.7642
H8	2.1745	1.0928	2.5313	3.0854	2.5313	1.7642	1.7642

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.250	C1	C2	H7	111.250
C1	C2	H8	111.250	C2	C1	H3	111.250
C2	C1	H4	111.250	C2	C1	H5	111.250
H3	C1	H4	107.635	H3	C1	H5	107.635
H4	C1	H5	107.635	H6	C2	H7	107.635
H6	C2	H8	107.635	H7	C2	H8	107.635

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.090
2	C	-0.090
3	H	0.030
4	H	0.030
5	H	0.030
6	H	0.030
7	H	0.030
8	H	0.030

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	-14.908	0.000	0.000
y	0.000	-14.908	0.000
z	0.000	0.000	-15.627

Traceless
	x	y	z
x	0.359	0.000	0.000
y	0.000	0.359	0.000
z	0.000	0.000	-0.719

Polar
3z²-r²	-1.438
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	3.421	0.000	0.000
y	0.000	3.421	0.000
z	0.000	0.000	3.749

<r²> (average value of r²) Å²

<r²>	30.718
(<r²>)^1/2	5.542

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-79.229698
Energy at 298.15K
HF Energy	-79.229698
Nuclear repulsion energy	42.073012

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3192	2898	0.00
2	A₁'	1549	1407	0.00
3	A₁'	1057	960	0.00
4	A₁"	330i	299i	0.00
5	A₂"	3175	2883	80.10
6	A₂"	1498	1360	0.03
7	E'	3262	2961	78.38
7	E'	3262	2961	78.38
8	E'	1603	1456	9.12
8	E'	1603	1456	9.12
9	E'	949	862	2.34
9	E'	949	862	2.34
10	E"	3237	2939	0.00
10	E"	3237	2939	0.00
11	E"	1593	1446	0.00
11	E"	1593	1446	0.00
12	E"	1264	1147	0.00
12	E"	1264	1147	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16977.8 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 15415.9 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 HF/cc-pVDZ

A	B	C
2.70939	0.65662	0.65662

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.014	1.174
H4	-0.878	-0.507	1.174
H5	0.878	-0.507	1.174
H6	0.000	1.014	-1.174
H7	0.878	-0.507	-1.174
H8	-0.878	-0.507	-1.174

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5400	1.0918	1.0918	1.0918	2.1926	2.1926	2.1926
C2	1.5400		2.1926	2.1926	2.1926	1.0918	1.0918	1.0918
H3	1.0918	2.1926		1.7569	1.7569	2.3478	2.9324	2.9324
H4	1.0918	2.1926	1.7569		1.7569	2.9324	2.9324	2.3478
H5	1.0918	2.1926	1.7569	1.7569		2.9324	2.3478	2.9324
H6	2.1926	1.0918	2.3478	2.9324	2.9324		1.7569	1.7569
H7	2.1926	1.0918	2.9324	2.9324	2.3478	1.7569		1.7569
H8	2.1926	1.0918	2.9324	2.3478	2.9324	1.7569	1.7569

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.712	C1	C2	H7	111.712
C1	C2	H8	111.712	C2	C1	H3	111.712
C2	C1	H4	111.712	C2	C1	H5	111.712
H3	C1	H4	107.141	H3	C1	H5	107.141
H4	C1	H5	107.141	H6	C2	H7	107.141
H6	C2	H8	107.141	H7	C2	H8	107.141

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.096
2	C	-0.096
3	H	0.032
4	H	0.032
5	H	0.032
6	H	0.032
7	H	0.032
8	H	0.032

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	-14.892	0.000	0.000
y	0.000	-14.892	0.000
z	0.000	0.000	-15.598

Traceless
	x	y	z
x	0.353	0.000	0.000
y	0.000	0.353	0.000
z	0.000	0.000	-0.706

Polar
3z²-r²	-1.412
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	3.356	0.000	0.000
y	0.000	3.356	0.000
z	0.000	0.000	3.721

<r²> (average value of r²) Å²

<r²>	31.005
(<r²>)^1/2	5.568

All results from a given calculation for C₂H₆ (Ethane)

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

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)