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 B3PW91/TZVP

	hartrees
Energy at 0K	-79.831037
Energy at 298.15K	-79.836948
HF Energy	-79.831037
Nuclear repulsion energy	42.271100

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 B3PW91/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	3039	2930	0.00	289.93	0.01	0.01
2	A_1g	1424	1374	0.00	2.64	0.73	0.84
3	A_1g	1012	976	0.00	10.79	0.25	0.40
4	A_1u	310	299	0.00	0.00	0.00	0.00
5	A_2u	3039	2931	59.31	0.00	0.00	0.00
6	A_2u	1404	1354	2.56	0.00	0.00	0.00
7	E_g	3094	2984	0.00	141.89	0.75	0.86
7	E_g	3094	2984	0.00	141.89	0.75	0.86
8	E_g	1501	1447	0.00	26.55	0.75	0.86
8	E_g	1501	1447	0.00	26.55	0.75	0.86
9	E_g	1217	1174	0.00	0.62	0.75	0.86
9	E_g	1217	1174	0.00	0.62	0.75	0.86
10	E_u	3119	3008	63.61	0.00	0.00	0.00
10	E_u	3119	3008	63.61	0.00	0.00	0.00
11	E_u	1502	1448	12.01	0.00	0.00	0.00
11	E_u	1502	1448	12.01	0.00	0.00	0.00
12	E_u	827	797	4.75	0.00	0.00	0.00
12	E_u	827	797	4.75	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16373.3 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 15788.8 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 B3PW91/TZVP

A	B	C
2.69296	0.66934	0.66934

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

Geometric Data calculated at B3PW91/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
H3	0.000	1.017	1.160
H4	-0.881	-0.509	1.160
H5	0.881	-0.509	1.160
H6	0.000	-1.017	-1.160
H7	-0.881	0.509	-1.160
H8	0.881	0.509	-1.160

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5228	1.0929	1.0929	1.0929	2.1745	2.1745	2.1745
C2	1.5228		2.1745	2.1745	2.1745	1.0929	1.0929	1.0929
H3	1.0929	2.1745		1.7623	1.7623	3.0866	2.5341	2.5341
H4	1.0929	2.1745	1.7623		1.7623	2.5341	2.5341	3.0866
H5	1.0929	2.1745	1.7623	1.7623		2.5341	3.0866	2.5341
H6	2.1745	1.0929	3.0866	2.5341	2.5341		1.7623	1.7623
H7	2.1745	1.0929	2.5341	2.5341	3.0866	1.7623		1.7623
H8	2.1745	1.0929	2.5341	3.0866	2.5341	1.7623	1.7623

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.415	C1	C2	H7	111.415
C1	C2	H8	111.415	C2	C1	H3	111.415
C2	C1	H4	111.415	C2	C1	H5	111.415
H3	C1	H4	107.460	H3	C1	H5	107.460
H4	C1	H5	107.460	H6	C2	H7	107.460
H6	C2	H8	107.460	H7	C2	H8	107.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.347
2	C	-0.347
3	H	0.116
4	H	0.116
5	H	0.116
6	H	0.116
7	H	0.116
8	H	0.116

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	-14.842	0.000	0.000
y	0.000	-14.842	0.000
z	0.000	0.000	-15.509

Traceless
	x	y	z
x	0.333	0.000	0.000
y	0.000	0.333	0.000
z	0.000	0.000	-0.667

Polar
3z²-r²	-1.333
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	3.770	0.000	0.000
y	0.000	3.770	0.000
z	0.000	0.000	4.117

<r²> (average value of r²) Å²

<r²>	30.656
(<r²>)^1/2	5.537

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-79.826691
Energy at 298.15K
HF Energy	-79.826691
Nuclear repulsion energy	42.111986

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 B3PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3054	2945	0.00
2	A₁'	1441	1390	0.00
3	A₁'	1009	973	0.00
4	A₁"	300i	290i	0.00
5	A₂"	3048	2939	63.69
6	A₂"	1402	1352	2.99
7	E'	3126	3015	52.26
7	E'	3126	3015	52.26
8	E'	1508	1454	14.56
8	E'	1508	1454	14.56
9	E'	898	866	4.37
9	E'	898	866	4.37
10	E"	3104	2994	0.00
10	E"	3104	2994	0.00
11	E"	1498	1445	0.00
11	E"	1498	1445	0.00
12	E"	1167	1125	0.00
12	E"	1167	1125	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16128.4 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 15552.6 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 B3PW91/TZVP

A	B	C
2.71583	0.65830	0.65830

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

Geometric Data calculated at B3PW91/TZVP

Point Group is D_3h

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	1.013	1.175
H4	-0.877	-0.507	1.175
H5	0.877	-0.507	1.175
H6	0.000	1.013	-1.175
H7	0.877	-0.507	-1.175
H8	-0.877	-0.507	-1.175

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5361	1.0918	1.0918	1.0918	2.1912	2.1912	2.1912
C2	1.5361		2.1912	2.1912	2.1912	1.0918	1.0918	1.0918
H3	1.0918	2.1912		1.7548	1.7548	2.3498	2.9328	2.9328
H4	1.0918	2.1912	1.7548		1.7548	2.9328	2.9328	2.3498
H5	1.0918	2.1912	1.7548	1.7548		2.9328	2.3498	2.9328
H6	2.1912	1.0918	2.3498	2.9328	2.9328		1.7548	1.7548
H7	2.1912	1.0918	2.9328	2.9328	2.3498	1.7548		1.7548
H8	2.1912	1.0918	2.9328	2.3498	2.9328	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	111.880	C1	C2	H7	111.880
C1	C2	H8	111.880	C2	C1	H3	111.880
C2	C1	H4	111.880	C2	C1	H5	111.880
H3	C1	H4	106.959	H3	C1	H5	106.959
H4	C1	H5	106.959	H6	C2	H7	106.959
H6	C2	H8	106.959	H7	C2	H8	106.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.366
2	C	-0.366
3	H	0.122
4	H	0.122
5	H	0.122
6	H	0.122
7	H	0.122
8	H	0.122

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	-14.829	0.000	0.000
y	0.000	-14.829	0.000
z	0.000	0.000	-15.492

Traceless
	x	y	z
x	0.332	0.000	0.000
y	0.000	0.332	0.000
z	0.000	0.000	-0.664

Polar
3z²-r²	-1.328
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	3.731	0.000	0.000
y	0.000	3.731	0.000
z	0.000	0.000	3.930

<r²> (average value of r²) Å²

<r²>	30.920
(<r²>)^1/2	5.561

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3PW91/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: B3PW91/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)