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 B3LYP/CEP-121G*

	hartrees
Energy at 0K	-14.922648
Energy at 298.15K	-14.928530
HF Energy	-14.922648
Nuclear repulsion energy	26.381777

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	3014	2922	0.00	273.50	0.01	0.02
2	A_1g	1433	1389	0.00	2.75	0.71	0.83
3	A_1g	985	955	0.00	14.25	0.27	0.43
4	A_1u	303	293	0.00	0.00	0.00	0.00
5	A_2u	3012	2920	79.87	0.00	0.00	0.00
6	A_2u	1408	1365	0.67	0.00	0.00	0.00
7	E_g	3064	2970	0.00	162.01	0.75	0.86
7	E_g	3064	2970	0.00	162.02	0.75	0.86
8	E_g	1513	1467	0.00	30.87	0.75	0.86
8	E_g	1513	1467	0.00	30.87	0.75	0.86
9	E_g	1214	1177	0.00	1.28	0.75	0.86
9	E_g	1214	1177	0.00	1.27	0.75	0.86
10	E_u	3090	2995	104.54	0.00	0.00	0.00
10	E_u	3090	2995	104.60	0.00	0.00	0.00
11	E_u	1519	1472	10.53	0.00	0.00	0.00
11	E_u	1519	1472	10.53	0.00	0.00	0.00
12	E_u	815	790	3.45	0.00	0.00	0.00
12	E_u	815	790	3.45	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16291.6 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 15793.1 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 B3LYP/CEP-121G*

A	B	C
2.66393	0.65481	0.65481

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	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.023	1.171
H4	-0.886	-0.511	1.171
H5	0.886	-0.511	1.171
H6	0.000	-1.023	-1.171
H7	-0.886	0.511	-1.171
H8	0.886	0.511	-1.171

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5433	1.0981	1.0981	1.0981	2.1954	2.1954	2.1954
C2	1.5433		2.1954	2.1954	2.1954	1.0981	1.0981	1.0981
H3	1.0981	2.1954		1.7719	1.7719	3.1095	2.5553	2.5553
H4	1.0981	2.1954	1.7719		1.7719	2.5553	2.5553	3.1095
H5	1.0981	2.1954	1.7719	1.7719		2.5553	3.1095	2.5553
H6	2.1954	1.0981	3.1095	2.5553	2.5553		1.7719	1.7719
H7	2.1954	1.0981	2.5553	2.5553	3.1095	1.7719		1.7719
H8	2.1954	1.0981	2.5553	3.1095	2.5553	1.7719	1.7719

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.315	C1	C2	H7	111.315
C1	C2	H8	111.315	C2	C1	H3	111.315
C2	C1	H4	111.315	C2	C1	H5	111.315
H3	C1	H4	107.566	H3	C1	H5	107.566
H4	C1	H5	107.566	H6	C2	H7	107.566
H6	C2	H8	107.566	H7	C2	H8	107.566

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.477
2	C	-0.477
3	H	0.159
4	H	0.159
5	H	0.159
6	H	0.159
7	H	0.159
8	H	0.159

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	-14.992	0.000	0.000
y	0.000	-14.992	0.000
z	0.000	0.000	-15.710

Traceless
	x	y	z
x	0.359	0.000	0.000
y	0.000	0.359	0.000
z	0.000	0.000	-0.718

Polar
3z²-r²	-1.436
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	3.768	0.000	0.000
y	0.000	3.768	0.000
z	0.000	0.000	4.088

<r²> (average value of r²) Å²

<r²>	28.781
(<r²>)^1/2	5.365

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-14.918481
Energy at 298.15K
HF Energy	-14.918481
Nuclear repulsion energy	26.297489

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'	3029	2937	0.00
2	A₁'	1455	1410	0.00
3	A₁'	983	953	0.00
4	A₁"	292i	283i	0.00
5	A₂"	3019	2927	88.31
6	A₂"	1407	1364	0.65
7	E'	3096	3002	90.03
7	E'	3096	3002	90.05
8	E'	1524	1478	11.72
8	E'	1524	1478	11.71
9	E'	892	864	3.38
9	E'	892	864	3.38
10	E"	3073	2979	0.00
10	E"	3073	2979	0.00
11	E"	1514	1467	0.00
11	E"	1514	1467	0.00
12	E"	1168	1132	0.00
12	E"	1168	1132	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16066.9 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 15575.3 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
2.68571	0.64373	0.64373

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	0.779
C2	0.000	0.000	-0.779
H3	0.000	1.019	1.185
H4	-0.882	-0.509	1.185
H5	0.882	-0.509	1.185
H6	0.000	1.019	-1.185
H7	0.882	-0.509	-1.185
H8	-0.882	-0.509	-1.185

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5574	1.0970	1.0970	1.0970	2.2125	2.2125	2.2125
C2	1.5574		2.2125	2.2125	2.2125	1.0970	1.0970	1.0970
H3	1.0970	2.2125		1.7647	1.7647	2.3706	2.9553	2.9553
H4	1.0970	2.2125	1.7647		1.7647	2.9553	2.9553	2.3706
H5	1.0970	2.2125	1.7647	1.7647		2.9553	2.3706	2.9553
H6	2.2125	1.0970	2.3706	2.9553	2.9553		1.7647	1.7647
H7	2.2125	1.0970	2.9553	2.9553	2.3706	1.7647		1.7647
H8	2.2125	1.0970	2.9553	2.3706	2.9553	1.7647	1.7647

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.755	C1	C2	H7	111.755
C1	C2	H8	111.755	C2	C1	H3	111.755
C2	C1	H4	111.755	C2	C1	H5	111.755
H3	C1	H4	107.094	H3	C1	H5	107.094
H4	C1	H5	107.094	H6	C2	H7	107.094
H6	C2	H8	107.094	H7	C2	H8	107.094

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* 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	-14.978	0.000	0.000
y	0.000	-14.978	0.000
z	0.000	0.000	-15.676

Traceless
	x	y	z
x	0.349	0.000	0.000
y	0.000	0.349	0.000
z	0.000	0.000	-0.698

Polar
3z²-r²	-1.396
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	3.712	0.000	0.000
y	0.000	3.712	0.000
z	0.000	0.000	3.917

<r²> (average value of r²) Å²

<r²>	29.009
(<r²>)^1/2	5.386

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYP/CEP-121G*

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: B3LYP/CEP-121G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)