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 M06-2X/3-21G

	hartrees
Energy at 0K	-79.342264
Energy at 298.15K	-79.348210
HF Energy	-79.342264
Nuclear repulsion energy	42.037735

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 M06-2X/3-21G

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	3090	2963	0.00	175.83	0.01	0.03
2	A_1g	1469	1408	0.00	8.08	0.74	0.85
3	A_1g	996	955	0.00	9.12	0.29	0.45
4	A_1u	310	297	0.00	0.00	0.00	0.00
5	A_2u	3093	2965	34.90	0.00	0.00	0.00
6	A_2u	1474	1414	9.51	0.00	0.00	0.00
7	E_g	3144	3014	0.00	109.21	0.75	0.86
7	E_g	3144	3014	0.00	109.05	0.75	0.86
8	E_g	1576	1511	0.00	44.69	0.75	0.86
8	E_g	1576	1511	0.00	44.68	0.75	0.86
9	E_g	1262	1209	0.00	4.15	0.75	0.86
9	E_g	1262	1209	0.00	4.11	0.75	0.86
10	E_u	3169	3038	40.96	0.00	0.00	0.00
10	E_u	3169	3038	40.60	0.00	0.00	0.00
11	E_u	1577	1512	13.66	0.00	0.00	0.00
11	E_u	1577	1512	13.70	0.00	0.00	0.00
12	E_u	866	831	8.92	0.00	0.00	0.00
12	E_u	866	831	8.94	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16810.4 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 16116.2 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 M06-2X/3-21G

A	B	C
2.66582	0.65900	0.65900

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

Geometric Data calculated at M06-2X/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
H3	0.000	1.023	1.160
H4	-0.886	-0.511	1.160
H5	0.886	-0.511	1.160
H6	0.000	-1.023	-1.160
H7	-0.886	0.511	-1.160
H8	0.886	0.511	-1.160

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5430	1.0939	1.0939	1.0939	2.1853	2.1853	2.1853
C2	1.5430		2.1853	2.1853	2.1853	1.0939	1.0939	1.0939
H3	1.0939	2.1853		1.7712	1.7712	3.0925	2.5351	2.5351
H4	1.0939	2.1853	1.7712		1.7712	2.5351	2.5351	3.0925
H5	1.0939	2.1853	1.7712	1.7712		2.5351	3.0925	2.5351
H6	2.1853	1.0939	3.0925	2.5351	2.5351		1.7712	1.7712
H7	2.1853	1.0939	2.5351	2.5351	3.0925	1.7712		1.7712
H8	2.1853	1.0939	2.5351	3.0925	2.5351	1.7712	1.7712

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.794	C1	C2	H7	110.794
C1	C2	H8	110.794	C2	C1	H3	110.794
C2	C1	H4	110.794	C2	C1	H5	110.794
H3	C1	H4	108.116	H3	C1	H5	108.116
H4	C1	H5	108.116	H6	C2	H7	108.116
H6	C2	H8	108.116	H7	C2	H8	108.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.589
2	C	-0.589
3	H	0.196
4	H	0.196
5	H	0.196
6	H	0.196
7	H	0.196
8	H	0.196

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	-14.817	0.000	0.000
y	0.000	-14.817	0.000
z	0.000	0.000	-15.233

Traceless
	x	y	z
x	0.208	0.000	0.000
y	0.000	0.208	0.000
z	0.000	0.000	-0.415

Polar
3z²-r²	-0.831
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	3.081	0.000	0.000
y	0.000	3.087	0.003
z	0.000	0.003	3.287

<r²> (average value of r²) Å²

<r²>	30.829
(<r²>)^1/2	5.552

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-79.337979
Energy at 298.15K
HF Energy	-79.337979
Nuclear repulsion energy	41.879546

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 M06-2X/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3057	2931	0.00
2	A₁'	1486	1425	0.00
3	A₁'	986	946	0.00
4	A₁"	311i	298i	0.00
5	A₂"	3052	2926	35.32
6	A₂"	1464	1404	8.77
7	E'	3127	2998	30.37
7	E'	3127	2998	30.54
8	E'	1582	1517	15.80
8	E'	1582	1516	15.64
9	E'	929	890	9.02
9	E'	929	890	9.04
10	E"	3107	2978	0.00
10	E"	3106	2978	0.00
11	E"	1569	1505	0.00
11	E"	1569	1505	0.00
12	E"	1210	1160	0.00
12	E"	1210	1160	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16389.8 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 15712.9 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 M06-2X/3-21G

A	B	C
2.68579	0.64833	0.64833

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

Geometric Data calculated at M06-2X/3-21G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
C2	0.000	0.000	-0.778
H3	0.000	1.019	1.174
H4	-0.882	-0.509	1.174
H5	0.882	-0.509	1.174
H6	0.000	1.019	-1.174
H7	0.882	-0.509	-1.174
H8	-0.882	-0.509	-1.174

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5562	1.0930	1.0930	1.0930	2.2019	2.2019	2.2019
C2	1.5562		2.2019	2.2019	2.2019	1.0930	1.0930	1.0930
H3	1.0930	2.2019		1.7646	1.7646	2.3478	2.9370	2.9370
H4	1.0930	2.2019	1.7646		1.7646	2.9370	2.9370	2.3478
H5	1.0930	2.2019	1.7646	1.7646		2.9370	2.3478	2.9370
H6	2.2019	1.0930	2.3478	2.9370	2.9370		1.7646	1.7646
H7	2.2019	1.0930	2.9370	2.9370	2.3478	1.7646		1.7646
H8	2.2019	1.0930	2.9370	2.3478	2.9370	1.7646	1.7646

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.232	C1	C2	H7	111.232
C1	C2	H8	111.232	C2	C1	H3	111.232
C2	C1	H4	111.232	C2	C1	H5	111.232
H3	C1	H4	107.654	H3	C1	H5	107.654
H4	C1	H5	107.654	H6	C2	H7	107.654
H6	C2	H8	107.654	H7	C2	H8	107.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.598
2	C	-0.598
3	H	0.199
4	H	0.199
5	H	0.199
6	H	0.199
7	H	0.199
8	H	0.199

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	-14.803	0.000	0.000
y	0.000	-14.803	0.000
z	0.000	0.000	-15.130

Traceless
	x	y	z
x	0.164	0.000	0.000
y	0.000	0.164	0.000
z	0.000	0.000	-0.328

Polar
3z²-r²	-0.655
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	3.016	0.000	0.000
y	0.000	3.010	0.000
z	0.000	0.000	3.272

<r²> (average value of r²) Å²

<r²>	31.075
(<r²>)^1/2	5.574

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: M06-2X/3-21G

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: M06-2X/3-21G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)