CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	no	D3H	¹A₁^'

Conformer 1 (D3D)

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Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-79.781115
Energy at 298.15K
HF Energy	-79.651920
Nuclear repulsion energy	42.364414

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/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	3059	2922	0.00	286.19	0.01	0.01
2	A_1g	1437	1373	0.00	0.70	0.74	0.85
3	A_1g	1012	967	0.00	11.70	0.22	0.36
4	A_1u	317	303	0.00	0.00	0.00	0.00
5	A_2u	3060	2923	56.66	0.00	0.01	0.01
6	A_2u	1422	1359	1.07	0.00	0.00	0.00
7	E_g	3108	2969	0.00	131.00	0.75	0.86
7	E_g	3108	2969	0.00	130.99	0.75	0.86
8	E_g	1522	1454	0.00	17.27	0.75	0.86
8	E_g	1522	1454	0.00	17.27	0.75	0.86
9	E_g	1235	1180	0.00	0.29	0.75	0.86
9	E_g	1235	1180	0.00	0.29	0.75	0.86
10	E_u	3132	2992	62.40	0.00	0.00	0.00
10	E_u	3132	2992	62.40	0.00	0.00	0.00
11	E_u	1524	1456	8.42	0.00	0.00	0.00
11	E_u	1524	1456	8.42	0.00	0.00	0.00
12	E_u	832	795	3.50	0.00	0.00	0.00
12	E_u	832	795	3.50	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16505.0 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 15768.9 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 B2PLYP=FULLultrafine/cc-pVTZ

A	B	C
2.71087	0.67064	0.67064

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

Geometric Data calculated at B2PLYP=FULLultrafine/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	1.014	1.157
H4	-0.878	-0.507	1.157
H5	0.878	-0.507	1.157
H6	0.000	-1.014	-1.157
H7	-0.878	0.507	-1.157
H8	0.878	0.507	-1.157

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5240	1.0882	1.0882	1.0882	2.1703	2.1703	2.1703
C2	1.5240		2.1703	2.1703	2.1703	1.0882	1.0882	1.0882
H3	1.0882	2.1703		1.7565	1.7565	3.0767	2.5261	2.5261
H4	1.0882	2.1703	1.7565		1.7565	2.5261	2.5261	3.0767
H5	1.0882	2.1703	1.7565	1.7565		2.5261	3.0767	2.5261
H6	2.1703	1.0882	3.0767	2.5261	2.5261		1.7565	1.7565
H7	2.1703	1.0882	2.5261	2.5261	3.0767	1.7565		1.7565
H8	2.1703	1.0882	2.5261	3.0767	2.5261	1.7565	1.7565

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.272	C1	C2	H7	111.272
C1	C2	H8	111.272	C2	C1	H3	111.272
C2	C1	H4	111.272	C2	C1	H5	111.272
H3	C1	H4	107.612	H3	C1	H5	107.612
H4	C1	H5	107.612	H6	C2	H7	107.612
H6	C2	H8	107.612	H7	C2	H8	107.612

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.312
2	C	-0.312
3	H	0.104
4	H	0.104
5	H	0.104
6	H	0.104
7	H	0.104
8	H	0.104

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	-14.995	0.000	0.000
y	0.000	-14.995	0.000
z	0.000	0.000	-15.712

Traceless
	x	y	z
x	0.359	0.000	0.000
y	0.000	0.359	0.000
z	0.000	0.000	-0.718

Polar
3z²-r²	-1.435
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	3.815	0.000	0.000
y	0.000	3.815	0.000
z	0.000	0.000	4.286

<r²> (average value of r²) Å²

<r²>	30.682
(<r²>)^1/2	5.539

Conformer 2 (D3H)

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Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-79.776658
Energy at 298.15K
HF Energy	-79.647450
Nuclear repulsion energy	42.199082

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/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	A₁'	3074	2937	0.00	266.21	0.01	0.01
2	A₁'	1451	1386	0.00	0.61	0.74	0.85
3	A₁'	1008	963	0.00	14.07	0.19	0.32
4	A₁"	302i	289i	0.00	0.00	0.00	0.00
5	A₂"	3067	2930	58.20	0.00	0.75	0.86
6	A₂"	1419	1356	0.73	0.00	0.75	0.86
7	E'	3139	2999	52.69	52.06	0.75	0.86
7	E'	3139	2999	52.69	52.06	0.75	0.86
8	E'	1529	1461	9.88	3.19	0.75	0.86
8	E'	1529	1461	9.88	3.19	0.75	0.86
9	E'	904	864	2.58	0.00	0.75	0.86
9	E'	904	864	2.58	0.00	0.75	0.86
10	E"	3116	2977	0.00	63.30	0.75	0.86
10	E"	3116	2977	0.00	63.30	0.75	0.86
11	E"	1520	1452	0.00	11.83	0.75	0.86
11	E"	1520	1452	0.00	11.83	0.75	0.86
12	E"	1185	1132	0.00	0.99	0.75	0.86
12	E"	1185	1132	0.00	0.99	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16251.3 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 15526.5 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/cc-pVTZ

A	B	C
2.73239	0.65930	0.65930

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

Geometric Data calculated at B2PLYP=FULLultrafine/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	1.010	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		1.5381	1.0871	1.0871	1.0871	2.1872	2.1872	2.1872
C2	1.5381		2.1872	2.1872	2.1872	1.0871	1.0871	1.0871
H3	1.0871	2.1872		1.7495	1.7495	2.3418	2.9232	2.9232
H4	1.0871	2.1872	1.7495		1.7495	2.9232	2.9232	2.3418
H5	1.0871	2.1872	1.7495	1.7495		2.9232	2.3418	2.9232
H6	2.1872	1.0871	2.3418	2.9232	2.9232		1.7495	1.7495
H7	2.1872	1.0871	2.9232	2.9232	2.3418	1.7495		1.7495
H8	2.1872	1.0871	2.9232	2.3418	2.9232	1.7495	1.7495

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.696	C1	C2	H7	111.696
C1	C2	H8	111.696	C2	C1	H3	111.696
C2	C1	H4	111.696	C2	C1	H5	111.696
H3	C1	H4	107.158	H3	C1	H5	107.158
H4	C1	H5	107.158	H6	C2	H7	107.158
H6	C2	H8	107.158	H7	C2	H8	107.158

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.320
2	C	-0.320
3	H	0.107
4	H	0.107
5	H	0.107
6	H	0.107
7	H	0.107
8	H	0.107

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	-14.980	0.000	0.000
y	0.000	-14.980	0.000
z	0.000	0.000	-15.692

Traceless
	x	y	z
x	0.356	0.000	0.000
y	0.000	0.356	0.000
z	0.000	0.000	-0.712

Polar
3z²-r²	-1.424
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	3.776	0.000	0.000
y	0.000	3.776	0.000
z	0.000	0.000	4.250

<r²> (average value of r²) Å²

<r²>	30.949
(<r²>)^1/2	5.563

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

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All results from a given calculation for C2H6 (Ethane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)