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 B1B95/TZVP

	hartrees
Energy at 0K	-79.796276
Energy at 298.15K	-79.802192
HF Energy	-79.796276
Nuclear repulsion energy	42.400340

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 B1B95/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	3061	2929	0.00	291.14	0.01	0.01
2	A_1g	1429	1368	0.00	2.54	0.74	0.85
3	A_1g	1022	978	0.00	11.29	0.25	0.40
4	A_1u	312	299	0.00	0.00	0.00	0.00
5	A_2u	3061	2929	58.73	0.00	0.00	0.00
6	A_2u	1407	1347	2.35	0.00	0.00	0.00
7	E_g	3119	2984	0.00	142.37	0.75	0.86
7	E_g	3119	2984	0.00	142.37	0.75	0.86
8	E_g	1507	1442	0.00	26.63	0.75	0.86
8	E_g	1507	1442	0.00	26.63	0.75	0.86
9	E_g	1220	1168	0.00	0.66	0.75	0.86
9	E_g	1220	1168	0.00	0.66	0.75	0.86
10	E_u	3143	3008	63.45	0.00	0.00	0.00
10	E_u	3143	3008	63.45	0.00	0.00	0.00
11	E_u	1508	1443	11.75	0.00	0.00	0.00
11	E_u	1508	1443	11.75	0.00	0.00	0.00
12	E_u	826	791	4.43	0.00	0.00	0.00
12	E_u	826	791	4.43	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16469.9 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 15760.0 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 B1B95/TZVP

A	B	C
2.70843	0.67349	0.67349

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

Geometric Data calculated at B1B95/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.759
C2	0.000	0.000	-0.759
H3	0.000	1.015	1.156
H4	-0.879	-0.507	1.156
H5	0.879	-0.507	1.156
H6	0.000	-1.015	-1.156
H7	-0.879	0.507	-1.156
H8	0.879	0.507	-1.156

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5183	1.0895	1.0895	1.0895	2.1676	2.1676	2.1676
C2	1.5183		2.1676	2.1676	2.1676	1.0895	1.0895	1.0895
H3	1.0895	2.1676		1.7572	1.7572	3.0767	2.5255	2.5255
H4	1.0895	2.1676	1.7572		1.7572	2.5255	2.5255	3.0767
H5	1.0895	2.1676	1.7572	1.7572		2.5255	3.0767	2.5255
H6	2.1676	1.0895	3.0767	2.5255	2.5255		1.7572	1.7572
H7	2.1676	1.0895	2.5255	2.5255	3.0767	1.7572		1.7572
H8	2.1676	1.0895	2.5255	3.0767	2.5255	1.7572	1.7572

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.383	C1	C2	H7	111.383
C1	C2	H8	111.383	C2	C1	H3	111.383
C2	C1	H4	111.383	C2	C1	H5	111.383
H3	C1	H4	107.494	H3	C1	H5	107.494
H4	C1	H5	107.494	H6	C2	H7	107.494
H6	C2	H8	107.494	H7	C2	H8	107.494

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.340
2	C	-0.340
3	H	0.113
4	H	0.113
5	H	0.113
6	H	0.113
7	H	0.113
8	H	0.113

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	-14.859	0.000	0.000
y	0.000	-14.859	0.000
z	0.000	0.000	-15.532

Traceless
	x	y	z
x	0.336	0.000	0.000
y	0.000	0.336	0.000
z	0.000	0.000	-0.672

Polar
3z²-r²	-1.345
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	3.755	0.000	0.000
y	0.000	3.755	0.000
z	0.000	0.000	4.096

<r²> (average value of r²) Å²

<r²>	30.536
(<r²>)^1/2	5.526

Conformer 2 (D3H)

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Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-79.791887
Energy at 298.15K
HF Energy	-79.791887
Nuclear repulsion energy	42.241856

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 B1B95/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3077	2944	0.00
2	A₁'	1447	1384	0.00
3	A₁'	1020	976	0.00
4	A₁"	301i	288i	0.00
5	A₂"	3070	2938	63.40
6	A₂"	1406	1345	2.67
7	E'	3151	3015	52.38
7	E'	3151	3015	52.38
8	E'	1515	1450	14.18
8	E'	1515	1450	14.17
9	E'	901	862	4.02
9	E'	901	862	4.01
10	E"	3129	2994	0.00
10	E"	3129	2994	0.00
11	E"	1505	1440	0.00
11	E"	1505	1440	0.00
12	E"	1170	1120	0.00
12	E"	1170	1120	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16229.5 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 15530.0 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 B1B95/TZVP

A	B	C
2.73190	0.66243	0.66243

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

Geometric Data calculated at B1B95/TZVP

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
C2	0.000	0.000	-0.766
H3	0.000	1.010	1.171
H4	-0.875	-0.505	1.171
H5	0.875	-0.505	1.171
H6	0.000	1.010	-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		1.5313	1.0885	1.0885	1.0885	2.1844	2.1844	2.1844
C2	1.5313		2.1844	2.1844	2.1844	1.0885	1.0885	1.0885
H3	1.0885	2.1844		1.7497	1.7497	2.3421	2.9235	2.9235
H4	1.0885	2.1844	1.7497		1.7497	2.9235	2.9235	2.3421
H5	1.0885	2.1844	1.7497	1.7497		2.9235	2.3421	2.9235
H6	2.1844	1.0885	2.3421	2.9235	2.9235		1.7497	1.7497
H7	2.1844	1.0885	2.9235	2.9235	2.3421	1.7497		1.7497
H8	2.1844	1.0885	2.9235	2.3421	2.9235	1.7497	1.7497

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.867	C1	C2	H7	111.867
C1	C2	H8	111.867	C2	C1	H3	111.867
C2	C1	H4	111.867	C2	C1	H5	111.867
H3	C1	H4	106.973	H3	C1	H5	106.973
H4	C1	H5	106.973	H6	C2	H7	106.973
H6	C2	H8	106.973	H7	C2	H8	106.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.358
2	C	-0.358
3	H	0.119
4	H	0.119
5	H	0.119
6	H	0.119
7	H	0.119
8	H	0.119

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	-14.845	0.000	0.000
y	0.000	-14.845	0.000
z	0.000	0.000	-15.512

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	-1.334
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	3.718	0.000	0.000
y	0.000	3.718	0.000
z	0.000	0.000	3.913

<r²> (average value of r²) Å²

<r²>	30.797
(<r²>)^1/2	5.550

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B1B95/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: B1B95/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)