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 B3LYP/TZVP

	hartrees
Energy at 0K	-79.862337
Energy at 298.15K	-79.868249
HF Energy	-79.862337
Nuclear repulsion energy	42.217732

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 B3LYP/TZVP

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	3030	2925	0.00	289.43	0.01	0.02
2	A_1g	1429	1380	0.00	2.16	0.73	0.84
3	A_1g	996	961	0.00	11.69	0.25	0.40
4	A_1u	309	299	0.00	0.00	0.00	0.00
5	A_2u	3031	2926	61.56	0.00	0.00	0.00
6	A_2u	1415	1366	1.73	0.00	0.00	0.00
7	E_g	3076	2970	0.00	145.08	0.75	0.86
7	E_g	3076	2970	0.00	145.08	0.75	0.86
8	E_g	1507	1455	0.00	26.82	0.75	0.86
8	E_g	1507	1455	0.00	26.82	0.75	0.86
9	E_g	1224	1181	0.00	0.74	0.75	0.86
9	E_g	1224	1181	0.00	0.74	0.75	0.86
10	E_u	3101	2994	70.68	0.00	0.00	0.00
10	E_u	3101	2994	70.68	0.00	0.00	0.00
11	E_u	1509	1457	10.93	0.00	0.00	0.00
11	E_u	1509	1457	10.93	0.00	0.00	0.00
12	E_u	830	802	3.76	0.00	0.00	0.00
12	E_u	830	802	3.76	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16351.8 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 15786.0 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 B3LYP/TZVP

A	B	C
2.69351	0.66610	0.66610

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

Geometric Data calculated at B3LYP/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.017	1.162
H4	-0.881	-0.509	1.162
H5	0.881	-0.509	1.162
H6	0.000	-1.017	-1.162
H7	-0.881	0.509	-1.162
H8	0.881	0.509	-1.162

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5283	1.0923	1.0923	1.0923	2.1783	2.1783	2.1783
C2	1.5283		2.1783	2.1783	2.1783	1.0923	1.0923	1.0923
H3	1.0923	2.1783		1.7621	1.7621	3.0887	2.5368	2.5368
H4	1.0923	2.1783	1.7621		1.7621	2.5368	2.5368	3.0887
H5	1.0923	2.1783	1.7621	1.7621		2.5368	3.0887	2.5368
H6	2.1783	1.0923	3.0887	2.5368	2.5368		1.7621	1.7621
H7	2.1783	1.0923	2.5368	2.5368	3.0887	1.7621		1.7621
H8	2.1783	1.0923	2.5368	3.0887	2.5368	1.7621	1.7621

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.354	C1	C2	H7	111.354
C1	C2	H8	111.354	C2	C1	H3	111.354
C2	C1	H4	111.354	C2	C1	H5	111.354
H3	C1	H4	107.524	H3	C1	H5	107.524
H4	C1	H5	107.524	H6	C2	H7	107.524
H6	C2	H8	107.524	H7	C2	H8	107.524

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.331
2	C	-0.331
3	H	0.110
4	H	0.110
5	H	0.110
6	H	0.110
7	H	0.110
8	H	0.110

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	-15.060	0.000	0.000
y	0.000	-15.060	0.000
z	0.000	0.000	-15.754

Traceless
	x	y	z
x	0.347	0.000	0.000
y	0.000	0.347	0.000
z	0.000	0.000	-0.694

Polar
3z²-r²	-1.387
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	3.813	0.000	0.000
y	0.000	3.813	0.000
z	0.000	0.000	4.168

<r²> (average value of r²) Å²

<r²>	30.869
(<r²>)^1/2	5.556

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-79.858021
Energy at 298.15K
HF Energy	-79.858021
Nuclear repulsion energy	42.053336

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3046	2940	0.00
2	A₁'	1447	1397	0.00
3	A₁'	991	957	0.00
4	A₁"	300i	289i	0.00
5	A₂"	3039	2934	66.21
6	A₂"	1413	1364	2.03
7	E'	3109	3001	58.98
7	E'	3109	3001	58.98
8	E'	1515	1462	13.43
8	E'	1515	1462	13.43
9	E'	901	870	3.46
9	E'	901	870	3.46
10	E"	3086	2979	0.00
10	E"	3086	2979	0.00
11	E"	1505	1453	0.00
11	E"	1505	1453	0.00
12	E"	1174	1134	0.00
12	E"	1174	1134	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16107.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 15550.3 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 B3LYP/TZVP

A	B	C
2.71602	0.65480	0.65480

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

Geometric Data calculated at B3LYP/TZVP

Point Group is D_3h

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	1.013	1.177
H4	-0.877	-0.507	1.177
H5	0.877	-0.507	1.177
H6	0.000	1.013	-1.177
H7	0.877	-0.507	-1.177
H8	-0.877	-0.507	-1.177

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5422	1.0912	1.0912	1.0912	2.1954	2.1954	2.1954
C2	1.5422		2.1954	2.1954	2.1954	1.0912	1.0912	1.0912
H3	1.0912	2.1954		1.7548	1.7548	2.3530	2.9353	2.9353
H4	1.0912	2.1954	1.7548		1.7548	2.9353	2.9353	2.3530
H5	1.0912	2.1954	1.7548	1.7548		2.9353	2.3530	2.9353
H6	2.1954	1.0912	2.3530	2.9353	2.9353		1.7548	1.7548
H7	2.1954	1.0912	2.9353	2.9353	2.3530	1.7548		1.7548
H8	2.1954	1.0912	2.9353	2.3530	2.9353	1.7548	1.7548

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.809	C1	C2	H7	111.809
C1	C2	H8	111.809	C2	C1	H3	111.809
C2	C1	H4	111.809	C2	C1	H5	111.809
H3	C1	H4	107.036	H3	C1	H5	107.036
H4	C1	H5	107.036	H6	C2	H7	107.036
H6	C2	H8	107.036	H7	C2	H8	107.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.351
2	C	-0.351
3	H	0.117
4	H	0.117
5	H	0.117
6	H	0.117
7	H	0.117
8	H	0.117

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	-15.044	0.000	0.000
y	0.000	-15.044	0.000
z	0.000	0.000	-15.741

Traceless
	x	y	z
x	0.349	0.000	0.000
y	0.000	0.349	0.000
z	0.000	0.000	-0.697

Polar
3z²-r²	-1.395
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	3.775	0.000	0.000
y	0.000	3.775	0.000
z	0.000	0.000	3.981

<r²> (average value of r²) Å²

<r²>	31.141
(<r²>)^1/2	5.580

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)