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 B3PW91/6-311G**

	hartrees
Energy at 0K	-79.825054
Energy at 298.15K	-79.830962
HF Energy	-79.825054
Nuclear repulsion energy	42.227014

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 B3PW91/6-311G**

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	3036	2924	0.00	259.55	0.01	0.01
2	A_1g	1421	1368	0.00	2.97	0.74	0.85
3	A_1g	1015	977	0.00	9.52	0.27	0.42
4	A_1u	310	298	0.00	0.00	0.00	0.00
5	A_2u	3036	2924	61.29	0.00	0.00	0.00
6	A_2u	1399	1347	2.44	0.00	0.00	0.00
7	E_g	3092	2977	0.00	145.73	0.75	0.86
7	E_g	3092	2977	0.00	145.72	0.75	0.86
8	E_g	1499	1444	0.00	24.64	0.75	0.86
8	E_g	1499	1444	0.00	24.64	0.75	0.86
9	E_g	1213	1168	0.00	0.66	0.75	0.86
9	E_g	1213	1168	0.00	0.66	0.75	0.86
10	E_u	3116	3001	68.08	0.00	0.00	0.00
10	E_u	3116	3001	68.08	0.00	0.00	0.00
11	E_u	1500	1445	11.46	0.00	0.00	0.00
11	E_u	1500	1445	11.46	0.00	0.00	0.00
12	E_u	825	794	5.46	0.00	0.00	0.00
12	E_u	825	794	5.46	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16352.7 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 15749.3 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 B3PW91/6-311G**

A	B	C
2.68810	0.66783	0.66783

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

Geometric Data calculated at B3PW91/6-311G**

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	1.018	1.162
H4	-0.882	-0.509	1.162
H5	0.882	-0.509	1.162
H6	0.000	-1.018	-1.162
H7	-0.882	0.509	-1.162
H8	0.882	0.509	-1.162

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5245	1.0939	1.0939	1.0939	2.1769	2.1769	2.1769
C2	1.5245		2.1769	2.1769	2.1769	1.0939	1.0939	1.0939
H3	1.0939	2.1769		1.7639	1.7639	3.0898	2.5369	2.5369
H4	1.0939	2.1769	1.7639		1.7639	2.5369	2.5369	3.0898
H5	1.0939	2.1769	1.7639	1.7639		2.5369	3.0898	2.5369
H6	2.1769	1.0939	3.0898	2.5369	2.5369		1.7639	1.7639
H7	2.1769	1.0939	2.5369	2.5369	3.0898	1.7639		1.7639
H8	2.1769	1.0939	2.5369	3.0898	2.5369	1.7639	1.7639

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.419	C1	C2	H7	111.419
C1	C2	H8	111.419	C2	C1	H3	111.419
C2	C1	H4	111.419	C2	C1	H5	111.419
H3	C1	H4	107.456	H3	C1	H5	107.456
H4	C1	H5	107.456	H6	C2	H7	107.456
H6	C2	H8	107.456	H7	C2	H8	107.456

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.359
2	C	-0.359
3	H	0.120
4	H	0.120
5	H	0.120
6	H	0.120
7	H	0.120
8	H	0.120

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	-14.819	0.000	0.000
y	0.000	-14.819	0.000
z	0.000	0.000	-15.431

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	-1.222
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	4.000

<r²> (average value of r²) Å²

<r²>	30.676
(<r²>)^1/2	5.539

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-79.820690
Energy at 298.15K
HF Energy	-79.820690
Nuclear repulsion energy	42.070784

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3051	2939	0.00
2	A₁'	1436	1383	0.00
3	A₁'	1012	975	0.00
4	A₁"	302i	290i	0.00
5	A₂"	3044	2932	63.85
6	A₂"	1397	1345	2.46
7	E'	3123	3008	56.39
7	E'	3123	3008	56.39
8	E'	1506	1450	13.57
8	E'	1506	1450	13.57
9	E'	895	862	4.97
9	E'	895	862	4.97
10	E"	3102	2987	0.00
10	E"	3102	2987	0.00
11	E"	1497	1442	0.00
11	E"	1497	1442	0.00
12	E"	1164	1121	0.00
12	E"	1164	1121	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16105.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 15511.1 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 B3PW91/6-311G**

A	B	C
2.71073	0.65696	0.65696

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

Geometric Data calculated at B3PW91/6-311G**

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	1.014	1.176
H4	-0.878	-0.507	1.176
H5	0.878	-0.507	1.176
H6	0.000	1.014	-1.176
H7	0.878	-0.507	-1.176
H8	-0.878	-0.507	-1.176

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5377	1.0928	1.0928	1.0928	2.1934	2.1934	2.1934
C2	1.5377		2.1934	2.1934	2.1934	1.0928	1.0928	1.0928
H3	1.0928	2.1934		1.7565	1.7565	2.3521	2.9356	2.9356
H4	1.0928	2.1934	1.7565		1.7565	2.9356	2.9356	2.3521
H5	1.0928	2.1934	1.7565	1.7565		2.9356	2.3521	2.9356
H6	2.1934	1.0928	2.3521	2.9356	2.9356		1.7565	1.7565
H7	2.1934	1.0928	2.9356	2.9356	2.3521	1.7565		1.7565
H8	2.1934	1.0928	2.9356	2.3521	2.9356	1.7565	1.7565

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.877	C1	C2	H7	111.877
C1	C2	H8	111.877	C2	C1	H3	111.877
C2	C1	H4	111.877	C2	C1	H5	111.877
H3	C1	H4	106.962	H3	C1	H5	106.962
H4	C1	H5	106.962	H6	C2	H7	106.962
H6	C2	H8	106.962	H7	C2	H8	106.962

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.371
2	C	-0.371
3	H	0.124
4	H	0.124
5	H	0.124
6	H	0.124
7	H	0.124
8	H	0.124

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	-14.811	0.000	0.000
y	0.000	-14.811	0.000
z	0.000	0.000	-15.410

Traceless
	x	y	z
x	0.299	0.000	0.000
y	0.000	0.299	0.000
z	0.000	0.000	-0.599

Polar
3z²-r²	-1.197
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	3.545	0.000	0.000
y	0.000	3.545	0.000
z	0.000	0.000	3.917

<r²> (average value of r²) Å²

<r²>	30.938
(<r²>)^1/2	5.562

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)