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 B3LYP/CEP-121G

	hartrees
Energy at 0K	-14.902196
Energy at 298.15K	-14.908100
HF Energy	-14.902196
Nuclear repulsion energy	26.334605

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 B3LYP/CEP-121G

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	2986	2910	0.00	282.61	0.01	0.02
2	A_1g	1438	1401	0.00	3.91	0.75	0.86
3	A_1g	999	973	0.00	16.77	0.26	0.42
4	A_1u	293	286	0.00	0.00	0.00	0.00
5	A_2u	2979	2903	90.79	0.00	0.00	0.00
6	A_2u	1431	1394	4.69	0.00	0.00	0.00
7	E_g	3049	2972	0.00	157.70	0.75	0.86
7	E_g	3049	2972	0.00	157.71	0.75	0.86
8	E_g	1525	1487	0.00	37.33	0.75	0.86
8	E_g	1525	1487	0.00	37.32	0.75	0.86
9	E_g	1226	1195	0.00	2.52	0.75	0.86
9	E_g	1226	1195	0.00	2.51	0.75	0.86
10	E_u	3079	3001	118.17	0.00	0.00	0.00
10	E_u	3079	3001	118.24	0.00	0.00	0.00
11	E_u	1531	1492	14.13	0.00	0.00	0.00
11	E_u	1531	1492	14.13	0.00	0.00	0.00
12	E_u	832	811	5.77	0.00	0.00	0.00
12	E_u	832	811	5.77	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16305.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 15889.3 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 B3LYP/CEP-121G

A	B	C
2.65700	0.65104	0.65104

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
C2	0.000	0.000	-0.775
H3	0.000	1.024	1.172
H4	-0.887	-0.512	1.172
H5	0.887	-0.512	1.172
H6	0.000	-1.024	-1.172
H7	-0.887	0.512	-1.172
H8	0.887	0.512	-1.172

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5497	1.0988	1.0988	1.0988	2.2003	2.2003	2.2003
C2	1.5497		2.2003	2.2003	2.2003	1.0988	1.0988	1.0988
H3	1.0988	2.2003		1.7742	1.7742	3.1137	2.5588	2.5588
H4	1.0988	2.2003	1.7742		1.7742	2.5588	2.5588	3.1137
H5	1.0988	2.2003	1.7742	1.7742		2.5588	3.1137	2.5588
H6	2.2003	1.0988	3.1137	2.5588	2.5588		1.7742	1.7742
H7	2.2003	1.0988	2.5588	2.5588	3.1137	1.7742		1.7742
H8	2.2003	1.0988	2.5588	3.1137	2.5588	1.7742	1.7742

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.432
2	C	-0.432
3	H	0.144
4	H	0.144
5	H	0.144
6	H	0.144
7	H	0.144
8	H	0.144

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	-15.029	0.000	0.000
y	0.000	-15.029	0.000
z	0.000	0.000	-15.623

Traceless
	x	y	z
x	0.297	0.000	0.000
y	0.000	0.297	0.000
z	0.000	0.000	-0.595

Polar
3z²-r²	-1.189
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	3.704	0.000	0.000
y	0.000	3.704	0.000
z	0.000	0.000	3.942

<r²> (average value of r²) Å²

<r²>	28.857
(<r²>)^1/2	5.372

Conformer 2 (D3H)

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Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-14.898256
Energy at 298.15K
HF Energy	-14.898256
Nuclear repulsion energy	26.258804

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3000	2924	0.00
2	A₁'	1461	1424	0.00
3	A₁'	995	969	0.00
4	A₁"	285i	277i	0.00
5	A₂"	2985	2909	103.08
6	A₂"	1429	1393	5.03
7	E'	3084	3005	103.33
7	E'	3084	3005	103.37
8	E'	1538	1499	16.21
8	E'	1538	1499	16.21
9	E'	906	883	6.57
9	E'	906	883	6.57
10	E"	3057	2979	0.00
10	E"	3057	2979	0.00
11	E"	1526	1487	0.00
11	E"	1526	1487	0.00
12	E"	1182	1152	0.00
12	E"	1182	1152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16085.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 15675.3 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 B3LYP/CEP-121G

A	B	C
2.67732	0.64107	0.64107

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.781
C2	0.000	0.000	-0.781
H3	0.000	1.020	1.186
H4	-0.884	-0.510	1.186
H5	0.884	-0.510	1.186
H6	0.000	1.020	-1.186
H7	0.884	-0.510	-1.186
H8	-0.884	-0.510	-1.186

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5622	1.0978	1.0978	1.0978	2.2160	2.2160	2.2160
C2	1.5622		2.2160	2.2160	2.2160	1.0978	1.0978	1.0978
H3	1.0978	2.2160		1.7674	1.7674	2.3720	2.9580	2.9580
H4	1.0978	2.2160	1.7674		1.7674	2.9580	2.9580	2.3720
H5	1.0978	2.2160	1.7674	1.7674		2.9580	2.3720	2.9580
H6	2.2160	1.0978	2.3720	2.9580	2.9580		1.7674	1.7674
H7	2.2160	1.0978	2.9580	2.9580	2.3720	1.7674		1.7674
H8	2.2160	1.0978	2.9580	2.3720	2.9580	1.7674	1.7674

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.643	C1	C2	H7	111.643
C1	C2	H8	111.643	C2	C1	H3	111.643
C2	C1	H4	111.643	C2	C1	H5	111.643
H3	C1	H4	107.215	H3	C1	H5	107.215
H4	C1	H5	107.215	H6	C2	H7	107.215
H6	C2	H8	107.215	H7	C2	H8	107.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.446
2	C	-0.446
3	H	0.149
4	H	0.149
5	H	0.149
6	H	0.149
7	H	0.149
8	H	0.149

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	-15.014	0.000	0.000
y	0.000	-15.014	0.000
z	0.000	0.000	-15.584

Traceless
	x	y	z
x	0.285	0.000	0.000
y	0.000	0.285	0.000
z	0.000	0.000	-0.570

Polar
3z²-r²	-1.139
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	3.639	0.000	0.000
y	0.000	3.639	0.000
z	0.000	0.000	3.769

<r²> (average value of r²) Å²

<r²>	29.064
(<r²>)^1/2	5.391

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)