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/cc-pVDZ

	hartrees
Energy at 0K	-79.803291
Energy at 298.15K	-79.809201
HF Energy	-79.803291
Nuclear repulsion energy	42.060365

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3043	2936	0.00
2	A_1g	1409	1360	0.00
3	A_1g	1027	991	0.00
4	A_1u	318	307	0.00
5	A_2u	3040	2934	59.28
6	A_2u	1379	1331	0.16
7	E_g	3108	2999	0.00
7	E_g	3108	2999	0.00
8	E_g	1474	1422	0.00
8	E_g	1474	1422	0.00
9	E_g	1201	1159	0.00
9	E_g	1201	1159	0.00
10	E_u	3132	3022	55.78
10	E_u	3132	3022	55.79
11	E_u	1474	1423	8.85
11	E_u	1474	1423	8.85
12	E_u	820	791	5.54
12	E_u	820	791	5.54

Unscaled Zero Point Vibrational Energy (zpe) 16317.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15746.3 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/cc-pVDZ

A	B	C
2.65263	0.66558	0.66558

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

Geometric Data calculated at B3PW91/cc-pVDZ

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	1.025	1.166
H4	-0.888	-0.513	1.166
H5	0.888	-0.513	1.166
H6	0.000	-1.025	-1.166
H7	-0.888	0.513	-1.166
H8	0.888	0.513	-1.166

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5235	1.1021	1.1021	1.1021	2.1836	2.1836	2.1836
C2	1.5235		2.1836	2.1836	2.1836	1.1021	1.1021	1.1021
H3	1.1021	2.1836		1.7756	1.7756	3.1055	2.5478	2.5478
H4	1.1021	2.1836	1.7756		1.7756	2.5478	2.5478	3.1055
H5	1.1021	2.1836	1.7756	1.7756		2.5478	3.1055	2.5478
H6	2.1836	1.1021	3.1055	2.5478	2.5478		1.7756	1.7756
H7	2.1836	1.1021	2.5478	2.5478	3.1055	1.7756		1.7756
H8	2.1836	1.1021	2.5478	3.1055	2.5478	1.7756	1.7756

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.534	C1	C2	H7	111.534
C1	C2	H8	111.534	C2	C1	H3	111.534
C2	C1	H4	111.534	C2	C1	H5	111.534
H3	C1	H4	107.332	H3	C1	H5	107.332
H4	C1	H5	107.332	H6	C2	H7	107.332
H6	C2	H8	107.332	H7	C2	H8	107.332

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.132
3	H	0.044
4	H	0.044
5	H	0.044
6	H	0.044
7	H	0.044
8	H	0.044

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	-14.700	0.000	0.000
y	0.000	-14.700	0.000
z	0.000	0.000	-15.259

Traceless
	x	y	z
x	0.280	0.000	0.000
y	0.000	0.280	0.000
z	0.000	0.000	-0.559

Polar
3z²-r²	-1.118
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	3.513	0.000	0.000
y	0.000	3.513	0.000
z	0.000	0.000	3.909

<r²> (average value of r²) Å²

<r²>	30.727
(<r²>)^1/2	5.543

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-79.798604
Energy at 298.15K
HF Energy	-79.798604
Nuclear repulsion energy	41.904699

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3057	2950	0.00
2	A₁'	1419	1369	0.00
3	A₁'	1024	989	0.00
4	A₁"	311i	300i	0.00
5	A₂"	3048	2941	61.07
6	A₂"	1375	1327	0.09
7	E'	3138	3028	43.79
7	E'	3138	3028	43.79
8	E'	1477	1425	11.04
8	E'	1477	1425	11.04
9	E'	884	853	4.63
9	E'	884	853	4.63
10	E"	3118	3009	0.00
10	E"	3118	3009	0.00
11	E"	1471	1419	0.00
11	E"	1471	1419	0.00
12	E"	1151	1111	0.00
12	E"	1151	1111	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16044.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15482.7 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/cc-pVDZ

A	B	C
2.67564	0.65474	0.65474

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.021	1.181
H4	-0.884	-0.510	1.181
H5	0.884	-0.510	1.181
H6	0.000	1.021	-1.181
H7	0.884	-0.510	-1.181
H8	-0.884	-0.510	-1.181

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5365	1.1010	1.1010	1.1010	2.2002	2.2002	2.2002
C2	1.5365		2.2002	2.2002	2.2002	1.1010	1.1010	1.1010
H3	1.1010	2.2002		1.7680	1.7680	2.3616	2.9501	2.9501
H4	1.1010	2.2002	1.7680		1.7680	2.9501	2.9501	2.3616
H5	1.1010	2.2002	1.7680	1.7680		2.9501	2.3616	2.9501
H6	2.2002	1.1010	2.3616	2.9501	2.9501		1.7680	1.7680
H7	2.2002	1.1010	2.9501	2.9501	2.3616	1.7680		1.7680
H8	2.2002	1.1010	2.9501	2.3616	2.9501	1.7680	1.7680

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	112.006	C1	C2	H7	112.006
C1	C2	H8	112.006	C2	C1	H3	112.006
C2	C1	H4	112.006	C2	C1	H5	112.006
H3	C1	H4	106.821	H3	C1	H5	106.821
H4	C1	H5	106.821	H6	C2	H7	106.821
H6	C2	H8	106.821	H7	C2	H8	106.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.133
2	C	-0.133
3	H	0.044
4	H	0.044
5	H	0.044
6	H	0.044
7	H	0.044
8	H	0.044

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	-14.691	0.000	0.000
y	0.000	-14.691	0.000
z	0.000	0.000	-15.246

Traceless
	x	y	z
x	0.278	0.000	0.000
y	0.000	0.278	0.000
z	0.000	0.000	-0.556

Polar
3z²-r²	-1.111
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	3.439	0.000	0.000
y	0.000	3.439	0.000
z	0.000	0.000	3.852

<r²> (average value of r²) Å²

<r²>	30.991
(<r²>)^1/2	5.567

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

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All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)