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 B1B95/6-31G

	hartrees
Energy at 0K	-79.750773
Energy at 298.15K	-79.756710
HF Energy	-79.750773
Nuclear repulsion energy	42.236581

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 B1B95/6-31G

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	3073	2931	0.00	221.04	0.01	0.02
2	A_1g	1468	1400	0.00	8.81	0.72	0.84
3	A_1g	1041	992	0.00	9.30	0.29	0.45
4	A_1u	306	292	0.00	0.00	0.00	0.00
5	A_2u	3071	2929	59.79	0.00	0.00	0.00
6	A_2u	1466	1398	6.49	0.00	0.00	0.00
7	E_g	3140	2995	0.00	134.47	0.75	0.86
7	E_g	3140	2995	0.00	134.47	0.75	0.86
8	E_g	1552	1480	0.00	45.77	0.75	0.86
8	E_g	1552	1480	0.00	45.77	0.75	0.86
9	E_g	1255	1197	0.00	4.00	0.75	0.86
9	E_g	1255	1197	0.00	4.00	0.75	0.86
10	E_u	3167	3021	70.69	0.00	0.00	0.00
10	E_u	3167	3021	70.69	0.00	0.00	0.00
11	E_u	1555	1483	13.83	0.00	0.00	0.00
11	E_u	1555	1483	13.83	0.00	0.00	0.00
12	E_u	858	819	8.33	0.00	0.00	0.00
12	E_u	858	819	8.33	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16740.4 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 15965.3 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 B1B95/6-31G

A	B	C
2.68725	0.66800	0.66800

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

Geometric Data calculated at B1B95/6-31G

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	1.019	1.160
H4	-0.882	-0.509	1.160
H5	0.882	-0.509	1.160
H6	0.000	-1.019	-1.160
H7	-0.882	0.509	-1.160
H8	0.882	0.509	-1.160

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5256	1.0932	1.0932	1.0932	2.1758	2.1758	2.1758
C2	1.5256		2.1758	2.1758	2.1758	1.0932	1.0932	1.0932
H3	1.0932	2.1758		1.7642	1.7642	3.0872	2.5334	2.5334
H4	1.0932	2.1758	1.7642		1.7642	2.5334	2.5334	3.0872
H5	1.0932	2.1758	1.7642	1.7642		2.5334	3.0872	2.5334
H6	2.1758	1.0932	3.0872	2.5334	2.5334		1.7642	1.7642
H7	2.1758	1.0932	2.5334	2.5334	3.0872	1.7642		1.7642
H8	2.1758	1.0932	2.5334	3.0872	2.5334	1.7642	1.7642

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.297	C1	C2	H7	111.297
C1	C2	H8	111.297	C2	C1	H3	111.297
C2	C1	H4	111.297	C2	C1	H5	111.297
H3	C1	H4	107.586	H3	C1	H5	107.586
H4	C1	H5	107.586	H6	C2	H7	107.586
H6	C2	H8	107.586	H7	C2	H8	107.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.464
2	C	-0.464
3	H	0.155
4	H	0.155
5	H	0.155
6	H	0.155
7	H	0.155
8	H	0.155

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	-14.697	0.000	0.000
y	0.000	-14.697	0.000
z	0.000	0.000	-15.098

Traceless
	x	y	z
x	0.200	0.000	0.000
y	0.000	0.200	0.000
z	0.000	0.000	-0.401

Polar
3z²-r²	-0.801
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	3.279	0.000	0.000
y	0.000	3.279	0.000
z	0.000	0.000	3.453

<r²> (average value of r²) Å²

<r²>	30.541
(<r²>)^1/2	5.526

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-79.746494
Energy at 298.15K
HF Energy	-79.746494
Nuclear repulsion energy	42.093731

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3088	2945	0.00
2	A₁'	1492	1423	0.00
3	A₁'	1035	987	0.00
4	A₁"	298i	284i	0.00
5	A₂"	3078	2936	63.24
6	A₂"	1464	1397	6.78
7	E'	3172	3026	58.70
7	E'	3172	3026	58.70
8	E'	1563	1490	15.73
8	E'	1563	1490	15.73
9	E'	937	894	8.52
9	E'	937	894	8.52
10	E"	3150	3004	0.00
10	E"	3150	3004	0.00
11	E"	1551	1479	0.00
11	E"	1551	1479	0.00
12	E"	1210	1154	0.00
12	E"	1210	1154	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16513.9 cm^-1
Scaled (by 0.9537) 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 B1B95/6-31G

A	B	C
2.70876	0.65802	0.65802

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

Geometric Data calculated at B1B95/6-31G

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	1.173
H4	-0.879	-0.507	1.173
H5	0.879	-0.507	1.173
H6	0.000	1.014	-1.173
H7	0.879	-0.507	-1.173
H8	-0.879	-0.507	-1.173

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5373	1.0923	1.0923	1.0923	2.1911	2.1911	2.1911
C2	1.5373		2.1911	2.1911	2.1911	1.0923	1.0923	1.0923
H3	1.0923	2.1911		1.7571	1.7571	2.3470	2.9319	2.9319
H4	1.0923	2.1911	1.7571		1.7571	2.9319	2.9319	2.3470
H5	1.0923	2.1911	1.7571	1.7571		2.9319	2.3470	2.9319
H6	2.1911	1.0923	2.3470	2.9319	2.9319		1.7571	1.7571
H7	2.1911	1.0923	2.9319	2.9319	2.3470	1.7571		1.7571
H8	2.1911	1.0923	2.9319	2.3470	2.9319	1.7571	1.7571

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.754	C1	C2	H7	111.755
C1	C2	H8	111.755	C2	C1	H3	111.754
C2	C1	H4	111.755	C2	C1	H5	111.755
H3	C1	H4	107.095	H3	C1	H5	107.095
H4	C1	H5	107.095	H6	C2	H7	107.095
H6	C2	H8	107.095	H7	C2	H8	107.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.473
2	C	-0.473
3	H	0.158
4	H	0.158
5	H	0.158
6	H	0.158
7	H	0.158
8	H	0.158

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	-14.677	0.000	0.000
y	0.000	-14.677	0.000
z	0.000	0.000	-15.020

Traceless
	x	y	z
x	0.171	0.000	0.000
y	0.000	0.171	0.000
z	0.000	0.000	-0.342

Polar
3z²-r²	-0.685
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	3.203	0.000	0.000
y	0.000	3.203	0.000
z	0.000	0.000	3.365

<r²> (average value of r²) Å²

<r²>	30.766
(<r²>)^1/2	5.547

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)