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/cc-pVDZ

	hartrees
Energy at 0K	-79.768418
Energy at 298.15K	-79.774333
HF Energy	-79.768418
Nuclear repulsion energy	42.198282

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/cc-pVDZ

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	3065	2946	0.00	264.35	0.01	0.01
2	A_1g	1414	1359	0.00	3.71	0.75	0.86
3	A_1g	1039	999	0.00	10.04	0.28	0.44
4	A_1u	321	309	0.00	0.00	0.00	0.00
5	A_2u	3062	2944	58.08	0.00	0.00	0.00
6	A_2u	1382	1328	0.08	0.00	0.00	0.00
7	E_g	3132	3010	0.00	153.42	0.75	0.86
7	E_g	3132	3010	0.00	153.42	0.75	0.86
8	E_g	1478	1420	0.00	29.43	0.75	0.86
8	E_g	1478	1420	0.00	29.43	0.75	0.86
9	E_g	1204	1157	0.00	0.81	0.75	0.86
9	E_g	1204	1157	0.00	0.81	0.75	0.86
10	E_u	3156	3033	55.12	0.00	0.00	0.00
10	E_u	3156	3033	55.12	0.00	0.00	0.00
11	E_u	1478	1421	8.50	0.00	0.00	0.00
11	E_u	1478	1421	8.49	0.00	0.00	0.00
12	E_u	820	788	5.29	0.00	0.00	0.00
12	E_u	820	788	5.29	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16408.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15772.3 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/cc-pVDZ

A	B	C
2.66816	0.67026	0.67026

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.759
C2	0.000	0.000	-0.759
H3	0.000	1.022	1.162
H4	-0.885	-0.511	1.162
H5	0.885	-0.511	1.162
H6	0.000	-1.022	-1.162
H7	-0.885	0.511	-1.162
H8	0.885	0.511	-1.162

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5179	1.0988	1.0988	1.0988	2.1761	2.1761	2.1761
C2	1.5179		2.1761	2.1761	2.1761	1.0988	1.0988	1.0988
H3	1.0988	2.1761		1.7705	1.7705	3.0955	2.5392	2.5392
H4	1.0988	2.1761	1.7705		1.7705	2.5392	2.5392	3.0955
H5	1.0988	2.1761	1.7705	1.7705		2.5392	3.0955	2.5392
H6	2.1761	1.0988	3.0955	2.5392	2.5392		1.7705	1.7705
H7	2.1761	1.0988	2.5392	2.5392	3.0955	1.7705		1.7705
H8	2.1761	1.0988	2.5392	3.0955	2.5392	1.7705	1.7705

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.527	C1	C2	H7	111.527
C1	C2	H8	111.527	C2	C1	H3	111.527
C2	C1	H4	111.527	C2	C1	H5	111.527
H3	C1	H4	107.339	H3	C1	H5	107.339
H4	C1	H5	107.339	H6	C2	H7	107.339
H6	C2	H8	107.339	H7	C2	H8	107.339

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.100
2	C	-0.100
3	H	0.033
4	H	0.033
5	H	0.033
6	H	0.033
7	H	0.033
8	H	0.033

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	-14.706	0.000	0.000
y	0.000	-14.706	0.000
z	0.000	0.000	-15.277

Traceless
	x	y	z
x	0.286	0.000	0.000
y	0.000	0.286	0.000
z	0.000	0.000	-0.571

Polar
3z²-r²	-1.143
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	3.498	0.000	0.000
y	0.000	3.498	0.000
z	0.000	0.000	3.889

<r²> (average value of r²) Å²

<r²>	30.589
(<r²>)^1/2	5.531

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-79.763664
Energy at 298.15K
HF Energy	-79.763664
Nuclear repulsion energy	42.041209

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3079	2960	0.00
2	A₁'	1423	1368	0.00
3	A₁'	1037	996	0.00
4	A₁"	313i	301i	0.00
5	A₂"	3069	2950	60.40
6	A₂"	1377	1324	0.03
7	E'	3161	3038	43.41
7	E'	3161	3038	43.41
8	E'	1481	1424	10.64
8	E'	1481	1424	10.63
9	E'	885	850	4.39
9	E'	885	850	4.39
10	E"	3141	3019	0.00
10	E"	3141	3019	0.00
11	E"	1475	1418	0.00
11	E"	1475	1418	0.00
12	E"	1153	1109	0.00
12	E"	1153	1109	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16131.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15505.5 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/cc-pVDZ

A	B	C
2.69169	0.65928	0.65928

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.018	1.177
H4	-0.881	-0.509	1.177
H5	0.881	-0.509	1.177
H6	0.000	1.018	-1.177
H7	0.881	-0.509	-1.177
H8	-0.881	-0.509	-1.177

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5309	1.0977	1.0977	1.0977	2.1928	2.1928	2.1928
C2	1.5309		2.1928	2.1928	2.1928	1.0977	1.0977	1.0977
H3	1.0977	2.1928		1.7627	1.7627	2.3538	2.9407	2.9407
H4	1.0977	2.1928	1.7627		1.7627	2.9407	2.9407	2.3538
H5	1.0977	2.1928	1.7627	1.7627		2.9407	2.3538	2.9407
H6	2.1928	1.0977	2.3538	2.9407	2.9407		1.7627	1.7627
H7	2.1928	1.0977	2.9407	2.9407	2.3538	1.7627		1.7627
H8	2.1928	1.0977	2.9407	2.3538	2.9407	1.7627	1.7627

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	112.012	C1	C2	H7	112.012
C1	C2	H8	112.012	C2	C1	H3	112.012
C2	C1	H4	112.012	C2	C1	H5	112.012
H3	C1	H4	106.815	H3	C1	H5	106.815
H4	C1	H5	106.815	H6	C2	H7	106.815
H6	C2	H8	106.815	H7	C2	H8	106.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.101
2	C	-0.101
3	H	0.034
4	H	0.034
5	H	0.034
6	H	0.034
7	H	0.034
8	H	0.034

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	-14.696	0.000	0.000
y	0.000	-14.696	0.000
z	0.000	0.000	-15.266

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	-1.140
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	3.426	0.000	0.000
y	0.000	3.426	0.000
z	0.000	0.000	3.838

<r²> (average value of r²) Å²

<r²>	30.853
(<r²>)^1/2	5.555

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B1B95/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)