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 B3PW91/6-31+G**

	hartrees
Energy at 0K	-79.811468
Energy at 298.15K	-79.817370
HF Energy	-79.811468
Nuclear repulsion energy	42.173766

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3048	2927	0.00
2	A_1g	1428	1371	0.00
3	A_1g	1016	976	0.00
4	A_1u	310	297	0.00
5	A_2u	3047	2926	65.95
6	A_2u	1401	1345	2.48
7	E_g	3111	2987	0.00
7	E_g	3111	2987	0.00
8	E_g	1505	1445	0.00
8	E_g	1505	1445	0.00
9	E_g	1214	1166	0.00
9	E_g	1214	1166	0.00
10	E_u	3134	3009	64.55
10	E_u	3134	3009	64.56
11	E_u	1505	1445	12.84
11	E_u	1505	1445	12.84
12	E_u	824	791	5.23
12	E_u	824	791	5.23

Unscaled Zero Point Vibrational Energy (zpe) 16417.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 15761.9 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 B3PW91/6-31+G**

A	B	C
2.68040	0.66623	0.66623

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

Geometric Data calculated at B3PW91/6-31+G**

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	1.020	1.163
H4	-0.883	-0.510	1.163
H5	0.883	-0.510	1.163
H6	0.000	-1.020	-1.163
H7	-0.883	0.510	-1.163
H8	0.883	0.510	-1.163

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5265	1.0953	1.0953	1.0953	2.1795	2.1795	2.1795
C2	1.5265		2.1795	2.1795	2.1795	1.0953	1.0953	1.0953
H3	1.0953	2.1795		1.7664	1.7664	3.0934	2.5395	2.5395
H4	1.0953	2.1795	1.7664		1.7664	2.5395	2.5395	3.0934
H5	1.0953	2.1795	1.7664	1.7664		2.5395	3.0934	2.5395
H6	2.1795	1.0953	3.0934	2.5395	2.5395		1.7664	1.7664
H7	2.1795	1.0953	2.5395	2.5395	3.0934	1.7664		1.7664
H8	2.1795	1.0953	2.5395	3.0934	2.5395	1.7664	1.7664

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.398	C1	C2	H7	111.398
C1	C2	H8	111.398	C2	C1	H3	111.398
C2	C1	H4	111.398	C2	C1	H5	111.398
H3	C1	H4	107.478	H3	C1	H5	107.478
H4	C1	H5	107.478	H6	C2	H7	107.478
H6	C2	H8	107.478	H7	C2	H8	107.478

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.482
2	C	-0.482
3	H	0.161
4	H	0.161
5	H	0.161
6	H	0.161
7	H	0.161
8	H	0.161

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	-14.875	0.000	0.000
y	0.000	-14.875	0.000
z	0.000	0.000	-15.514

Traceless
	x	y	z
x	0.320	0.000	0.000
y	0.000	0.320	0.000
z	0.000	0.000	-0.639

Polar
3z²-r²	-1.278
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	3.615	0.000	0.000
y	0.000	3.615	0.000
z	0.000	0.000	3.997

<r²> (average value of r²) Å²

<r²>	30.769
(<r²>)^1/2	5.547

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-79.807105
Energy at 298.15K
HF Energy	-79.807105
Nuclear repulsion energy	42.015260

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3063	2941	0.00
2	A₁'	1448	1391	0.00
3	A₁'	1014	973	0.00
4	A₁"	301i	289i	0.00
5	A₂"	3055	2933	69.87
6	A₂"	1401	1345	2.37
7	E'	3141	3015	53.31
7	E'	3141	3015	53.31
8	E'	1511	1451	15.02
8	E'	1511	1451	15.02
9	E'	901	865	4.72
9	E'	901	865	4.72
10	E"	3120	2996	0.00
10	E"	3120	2996	0.00
11	E"	1502	1442	0.00
11	E"	1502	1442	0.00
12	E"	1166	1119	0.00
12	E"	1166	1119	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16180.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 15534.6 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 B3PW91/6-31+G**

A	B	C
2.70347	0.65528	0.65528

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

Geometric Data calculated at B3PW91/6-31+G**

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	1.015	1.178
H4	-0.879	-0.508	1.178
H5	0.879	-0.508	1.178
H6	0.000	1.015	-1.178
H7	0.879	-0.508	-1.178
H8	-0.879	-0.508	-1.178

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5396	1.0943	1.0943	1.0943	2.1963	2.1963	2.1963
C2	1.5396		2.1963	2.1963	2.1963	1.0943	1.0943	1.0943
H3	1.0943	2.1963		1.7589	1.7589	2.3553	2.9396	2.9396
H4	1.0943	2.1963	1.7589		1.7589	2.9396	2.9396	2.3553
H5	1.0943	2.1963	1.7589	1.7589		2.9396	2.3553	2.9396
H6	2.1963	1.0943	2.3553	2.9396	2.9396		1.7589	1.7589
H7	2.1963	1.0943	2.9396	2.9396	2.3553	1.7589		1.7589
H8	2.1963	1.0943	2.9396	2.3553	2.9396	1.7589	1.7589

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.883	C1	C2	H7	111.883
C1	C2	H8	111.883	C2	C1	H3	111.883
C2	C1	H4	111.883	C2	C1	H5	111.883
H3	C1	H4	106.956	H3	C1	H5	106.956
H4	C1	H5	106.956	H6	C2	H7	106.956
H6	C2	H8	106.956	H7	C2	H8	106.956

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.491
2	C	-0.491
3	H	0.164
4	H	0.164
5	H	0.164
6	H	0.164
7	H	0.164
8	H	0.164

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	-14.869	0.000	0.000
y	0.000	-14.869	0.000
z	0.000	0.000	-15.480

Traceless
	x	y	z
x	0.306	0.000	0.000
y	0.000	0.306	0.000
z	0.000	0.000	-0.611

Polar
3z²-r²	-1.223
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	3.564	0.000	0.000
y	0.000	3.564	0.000
z	0.000	0.000	3.901

<r²> (average value of r²) Å²

<r²>	31.034
(<r²>)^1/2	5.571

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)