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 B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-79.784471
Energy at 298.15K
HF Energy	-79.652256
Nuclear repulsion energy	42.348174

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

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	3055	2930	0.00	349.42	0.00	0.01
2	A_1g	1435	1376	0.00	0.03	0.44	0.61
3	A_1g	1010	968	0.00	13.02	0.18	0.30
4	A_1u	306	294	0.00	0.00	0.00	0.00
5	A_2u	3055	2930	56.72	0.00	0.00	0.00
6	A_2u	1421	1363	0.88	0.00	0.00	0.00
7	E_g	3103	2976	0.00	119.70	0.75	0.86
7	E_g	3103	2976	0.00	119.70	0.75	0.86
8	E_g	1520	1458	0.00	8.29	0.75	0.86
8	E_g	1520	1458	0.00	8.29	0.75	0.86
9	E_g	1234	1184	0.00	0.07	0.75	0.86
9	E_g	1234	1184	0.00	0.07	0.75	0.86
10	E_u	3127	2999	60.09	0.00	0.00	0.00
10	E_u	3127	2999	60.09	0.00	0.00	0.00
11	E_u	1522	1459	8.54	0.00	0.00	0.00
11	E_u	1522	1459	8.54	0.00	0.00	0.00
12	E_u	830	796	3.25	0.00	0.00	0.00
12	E_u	830	796	3.25	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16477.1 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 15803.2 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
2.70834	0.67023	0.67023

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
H3	0.000	1.015	1.157
H4	-0.879	-0.507	1.157
H5	0.879	-0.507	1.157
H6	0.000	-1.015	-1.157
H7	-0.879	0.507	-1.157
H8	0.879	0.507	-1.157

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5243	1.0888	1.0888	1.0888	2.1711	2.1711	2.1711
C2	1.5243		2.1711	2.1711	2.1711	1.0888	1.0888	1.0888
H3	1.0888	2.1711		1.7573	1.7573	3.0780	2.5271	2.5271
H4	1.0888	2.1711	1.7573		1.7573	2.5271	2.5271	3.0780
H5	1.0888	2.1711	1.7573	1.7573		2.5271	3.0780	2.5271
H6	2.1711	1.0888	3.0780	2.5271	2.5271		1.7573	1.7573
H7	2.1711	1.0888	2.5271	2.5271	3.0780	1.7573		1.7573
H8	2.1711	1.0888	2.5271	3.0780	2.5271	1.7573	1.7573

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.277	C1	C2	H7	111.277
C1	C2	H8	111.277	C2	C1	H3	111.277
C2	C1	H4	111.277	C2	C1	H5	111.277
H3	C1	H4	107.606	H3	C1	H5	107.606
H4	C1	H5	107.606	H6	C2	H7	107.606
H6	C2	H8	107.606	H7	C2	H8	107.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.729
2	C	-0.729
3	H	0.243
4	H	0.243
5	H	0.243
6	H	0.243
7	H	0.243
8	H	0.243

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	-15.008	0.000	0.000
y	0.000	-15.008	0.000
z	0.000	0.000	-15.767

Traceless
	x	y	z
x	0.380	0.000	0.000
y	0.000	0.380	0.000
z	0.000	0.000	-0.759

Polar
3z²-r²	-1.518
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	4.041	0.000	0.000
y	0.000	4.041	0.000
z	0.000	0.000	4.632

<r²> (average value of r²) Å²

<r²>	30.714
(<r²>)^1/2	5.542

Conformer 2 (D3H)

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Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-79.780184
Energy at 298.15K
HF Energy	-79.647812
Nuclear repulsion energy	42.181797

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3070	2944	0.00
2	A₁'	1452	1393	0.00
3	A₁'	1007	966	0.00
4	A₁"	302i	290i	0.00
5	A₂"	3062	2937	58.85
6	A₂"	1419	1361	0.51
7	E'	3135	3007	50.88
7	E'	3135	3007	50.88
8	E'	1529	1466	10.19
8	E'	1529	1466	10.18
9	E'	908	871	2.39
9	E'	908	871	2.39
10	E"	3112	2985	0.00
10	E"	3112	2985	0.00
11	E"	1521	1458	0.00
11	E"	1521	1458	0.00
12	E"	1188	1139	0.00
12	E"	1188	1139	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16247.0 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 15582.5 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
2.72891	0.65891	0.65891

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

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	1.011	1.171
H4	-0.875	-0.505	1.171
H5	0.875	-0.505	1.171
H6	0.000	1.011	-1.171
H7	0.875	-0.505	-1.171
H8	-0.875	-0.505	-1.171

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5385	1.0877	1.0877	1.0877	2.1878	2.1878	2.1878
C2	1.5385		2.1878	2.1878	2.1878	1.0877	1.0877	1.0877
H3	1.0877	2.1878		1.7506	1.7506	2.3421	2.9241	2.9241
H4	1.0877	2.1878	1.7506		1.7506	2.9241	2.9241	2.3421
H5	1.0877	2.1878	1.7506	1.7506		2.9241	2.3421	2.9241
H6	2.1878	1.0877	2.3421	2.9241	2.9241		1.7506	1.7506
H7	2.1878	1.0877	2.9241	2.9241	2.3421	1.7506		1.7506
H8	2.1878	1.0877	2.9241	2.3421	2.9241	1.7506	1.7506

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.679	C1	C2	H7	111.679
C1	C2	H8	111.679	C2	C1	H3	111.679
C2	C1	H4	111.679	C2	C1	H5	111.679
H3	C1	H4	107.176	H3	C1	H5	107.176
H4	C1	H5	107.176	H6	C2	H7	107.176
H6	C2	H8	107.176	H7	C2	H8	107.176

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.747
2	C	-0.747
3	H	0.249
4	H	0.249
5	H	0.249
6	H	0.249
7	H	0.249
8	H	0.249

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	-14.993	0.000	0.000
y	0.000	-14.993	0.000
z	0.000	0.000	-15.759

Traceless
	x	y	z
x	0.383	0.000	0.000
y	0.000	0.383	0.000
z	0.000	0.000	-0.765

Polar
3z²-r²	-1.531
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	4.007	0.000	0.000
y	0.000	4.007	0.000
z	0.000	0.000	4.651

<r²> (average value of r²) Å²

<r²>	30.983
(<r²>)^1/2	5.566

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)