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 HF/SDD

	hartrees
Energy at 0K	-79.206407
Energy at 298.15K	-79.212409
HF Energy	-79.206407
Nuclear repulsion energy	42.286645

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 HF/SDD

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	3199	2880	0.00	289.82	0.02	0.03
2	A_1g	1570	1414	0.00	1.76	0.38	0.55
3	A_1g	1068	962	0.00	24.03	0.27	0.43
4	A_1u	316	284	0.00	0.00	0.00	0.00
5	A_2u	3186	2869	100.81	0.00	0.00	0.00
6	A_2u	1563	1408	8.42	0.00	0.00	0.00
7	E_g	3258	2934	0.00	130.30	0.75	0.86
7	E_g	3258	2934	0.00	130.30	0.75	0.86
8	E_g	1652	1487	0.00	35.67	0.75	0.86
8	E_g	1652	1487	0.00	35.67	0.75	0.86
9	E_g	1345	1211	0.00	6.28	0.75	0.86
9	E_g	1345	1211	0.00	6.28	0.75	0.86
10	E_u	3284	2957	140.32	0.00	0.00	0.00
10	E_u	3284	2957	140.32	0.00	0.00	0.00
11	E_u	1652	1487	13.53	0.00	0.00	0.00
11	E_u	1652	1487	13.53	0.00	0.00	0.00
12	E_u	907	817	6.45	0.00	0.00	0.00
12	E_u	907	817	6.45	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17549.1 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 15801.2 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 HF/SDD

A	B	C
2.71956	0.66403	0.66403

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

Geometric Data calculated at HF/SDD

Point Group is D_3d

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	1.012	1.159
H4	-0.877	-0.506	1.159
H5	0.877	-0.506	1.159
H6	0.000	-1.012	-1.159
H7	-0.877	0.506	-1.159
H8	0.877	0.506	-1.159

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5368	1.0851	1.0851	1.0851	2.1768	2.1768	2.1768
C2	1.5368		2.1768	2.1768	2.1768	1.0851	1.0851	1.0851
H3	1.0851	2.1768		1.7536	1.7536	3.0774	2.5288	2.5288
H4	1.0851	2.1768	1.7536		1.7536	2.5288	2.5288	3.0774
H5	1.0851	2.1768	1.7536	1.7536		2.5288	3.0774	2.5288
H6	2.1768	1.0851	3.0774	2.5288	2.5288		1.7536	1.7536
H7	2.1768	1.0851	2.5288	2.5288	3.0774	1.7536		1.7536
H8	2.1768	1.0851	2.5288	3.0774	2.5288	1.7536	1.7536

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.080	C1	C2	H7	111.080
C1	C2	H8	111.080	C2	C1	H3	111.080
C2	C1	H4	111.080	C2	C1	H5	111.080
H3	C1	H4	107.816	H3	C1	H5	107.816
H4	C1	H5	107.816	H6	C2	H7	107.816
H6	C2	H8	107.816	H7	C2	H8	107.816

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.521
2	C	-0.521
3	H	0.174
4	H	0.174
5	H	0.174
6	H	0.174
7	H	0.174
8	H	0.174

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	-14.899	0.000	0.000
y	0.000	-14.899	0.000
z	0.000	0.000	-15.490

Traceless
	x	y	z
x	0.295	0.000	0.000
y	0.000	0.295	0.000
z	0.000	0.000	-0.591

Polar
3z²-r²	-1.182
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	3.130	0.000	0.000
y	0.000	3.130	0.000
z	0.000	0.000	3.310

<r²> (average value of r²) Å²

<r²>	30.719
(<r²>)^1/2	5.542

Conformer 2 (D3H)

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Energy calculated at HF/SDD

	hartrees
Energy at 0K	-79.202020
Energy at 298.15K
HF Energy	-79.202020
Nuclear repulsion energy	42.144570

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3211	2891	0.00
2	A₁'	1594	1435	0.00
3	A₁'	1063	957	0.00
4	A₁"	300i	270i	0.00
5	A₂"	3191	2873	110.33
6	A₂"	1565	1409	8.14
7	E'	3289	2962	123.11
7	E'	3289	2962	123.11
8	E'	1661	1495	16.47
8	E'	1661	1495	16.47
9	E'	984	886	7.22
9	E'	984	886	7.22
10	E"	3264	2938	0.00
10	E"	3264	2938	0.00
11	E"	1649	1484	0.00
11	E"	1649	1484	0.00
12	E"	1307	1177	0.00
12	E"	1307	1177	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17315.3 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 15590.7 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 HF/SDD

A	B	C
2.74068	0.65417	0.65417

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

Geometric Data calculated at HF/SDD

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
C2	0.000	0.000	-0.774
H3	0.000	1.009	1.172
H4	-0.873	-0.504	1.172
H5	0.873	-0.504	1.172
H6	0.000	1.009	-1.172
H7	0.873	-0.504	-1.172
H8	-0.873	-0.504	-1.172

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5484	1.0842	1.0842	1.0842	2.1922	2.1922	2.1922
C2	1.5484		2.1922	2.1922	2.1922	1.0842	1.0842	1.0842
H3	1.0842	2.1922		1.7469	1.7469	2.3443	2.9236	2.9236
H4	1.0842	2.1922	1.7469		1.7469	2.9236	2.9236	2.3443
H5	1.0842	2.1922	1.7469	1.7469		2.9236	2.3443	2.9236
H6	2.1922	1.0842	2.3443	2.9236	2.9236		1.7469	1.7469
H7	2.1922	1.0842	2.9236	2.9236	2.3443	1.7469		1.7469
H8	2.1922	1.0842	2.9236	2.3443	2.9236	1.7469	1.7469

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.531	C1	C2	H7	111.531
C1	C2	H8	111.531	C2	C1	H3	111.531
C2	C1	H4	111.531	C2	C1	H5	111.531
H3	C1	H4	107.335	H3	C1	H5	107.335
H4	C1	H5	107.335	H6	C2	H7	107.335
H6	C2	H8	107.335	H7	C2	H8	107.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.547
2	C	-0.547
3	H	0.182
4	H	0.182
5	H	0.182
6	H	0.182
7	H	0.182
8	H	0.182

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	-14.889	0.000	0.000
y	0.000	-14.889	0.000
z	0.000	0.000	-15.477

Traceless
	x	y	z
x	0.294	0.000	0.000
y	0.000	0.294	0.000
z	0.000	0.000	-0.587

Polar
3z²-r²	-1.174
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	3.094	0.000	0.000
y	0.000	3.094	0.000
z	0.000	0.000	3.210

<r²> (average value of r²) Å²

<r²>	30.962
(<r²>)^1/2	5.564

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)