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 B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-79.864715
Energy at 298.15K	-79.870617
HF Energy	-79.864715
Nuclear repulsion energy	42.260325

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 B3LYPultrafine/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	3026	2928	0.00	355.12	0.00	0.01
2	A_1g	1421	1375	0.00	0.01	0.05	0.09
3	A_1g	994	962	0.00	12.28	0.18	0.31
4	A_1u	302	292	0.00	0.00	0.00	0.00
5	A_2u	3027	2929	60.09	0.00	0.00	0.00
6	A_2u	1412	1366	0.85	0.00	0.00	0.00
7	E_g	3069	2969	0.00	127.62	0.75	0.86
7	E_g	3069	2969	0.00	127.63	0.75	0.86
8	E_g	1502	1454	0.00	8.54	0.75	0.86
8	E_g	1502	1454	0.00	8.54	0.75	0.86
9	E_g	1222	1183	0.00	0.09	0.75	0.86
9	E_g	1222	1183	0.00	0.08	0.75	0.86
10	E_u	3094	2994	64.44	0.00	0.00	0.00
10	E_u	3094	2994	64.44	0.00	0.00	0.00
11	E_u	1505	1457	8.78	0.00	0.00	0.00
11	E_u	1505	1457	8.78	0.00	0.00	0.00
12	E_u	826	799	3.54	0.00	0.00	0.00
12	E_u	826	799	3.54	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16310.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 15780.2 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
2.70007	0.66722	0.66722

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

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	1.016	1.161
H4	-0.880	-0.508	1.161
H5	0.880	-0.508	1.161
H6	0.000	-1.016	-1.161
H7	-0.880	0.508	-1.161
H8	0.880	0.508	-1.161

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5273	1.0910	1.0910	1.0910	2.1762	2.1762	2.1762
C2	1.5273		2.1762	2.1762	2.1762	1.0910	1.0910	1.0910
H3	1.0910	2.1762		1.7600	1.7600	3.0855	2.5343	2.5343
H4	1.0910	2.1762	1.7600		1.7600	2.5343	2.5343	3.0855
H5	1.0910	2.1762	1.7600	1.7600		2.5343	3.0855	2.5343
H6	2.1762	1.0910	3.0855	2.5343	2.5343		1.7600	1.7600
H7	2.1762	1.0910	2.5343	2.5343	3.0855	1.7600		1.7600
H8	2.1762	1.0910	2.5343	3.0855	2.5343	1.7600	1.7600

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.350	C1	C2	H7	111.350
C1	C2	H8	111.350	C2	C1	H3	111.350
C2	C1	H4	111.350	C2	C1	H5	111.350
H3	C1	H4	107.528	H3	C1	H5	107.528
H4	C1	H5	107.528	H6	C2	H7	107.528
H6	C2	H8	107.528	H7	C2	H8	107.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.600
2	C	-0.600
3	H	0.200
4	H	0.200
5	H	0.200
6	H	0.200
7	H	0.200
8	H	0.200

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	-15.032	0.000	0.000
y	0.000	-15.032	0.000
z	0.000	0.000	-15.756

Traceless
	x	y	z
x	0.362	0.000	0.000
y	0.000	0.362	0.000
z	0.000	0.000	-0.724

Polar
3z²-r²	-1.447
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	4.105	0.000	0.000
y	0.000	4.105	0.000
z	0.000	0.000	4.711

<r²> (average value of r²) Å²

<r²>	30.817
(<r²>)^1/2	5.551

Conformer 2 (D3H)

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Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-79.860563
Energy at 298.15K
HF Energy	-79.860563
Nuclear repulsion energy	42.098067

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3041	2943	0.00
2	A₁'	1438	1391	0.00
3	A₁'	991	959	0.00
4	A₁"	295i	286i	0.00
5	A₂"	3034	2936	62.08
6	A₂"	1410	1364	0.50
7	E'	3102	3001	54.37
7	E'	3102	3001	54.37
8	E'	1510	1461	10.41
8	E'	1510	1461	10.41
9	E'	899	870	2.61
9	E'	899	870	2.61
10	E"	3079	2979	0.00
10	E"	3079	2979	0.00
11	E"	1503	1454	0.00
11	E"	1503	1454	0.00
12	E"	1176	1137	0.00
12	E"	1176	1137	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16077.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 15555.4 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
2.72140	0.65610	0.65610

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

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	1.012	1.175
H4	-0.877	-0.506	1.175
H5	0.877	-0.506	1.175
H6	0.000	1.012	-1.175
H7	0.877	-0.506	-1.175
H8	-0.877	-0.506	-1.175

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5411	1.0899	1.0899	1.0899	2.1929	2.1929	2.1929
C2	1.5411		2.1929	2.1929	2.1929	1.0899	1.0899	1.0899
H3	1.0899	2.1929		1.7531	1.7531	2.3496	2.9315	2.9315
H4	1.0899	2.1929	1.7531		1.7531	2.9315	2.9315	2.3496
H5	1.0899	2.1929	1.7531	1.7531		2.9315	2.3496	2.9315
H6	2.1929	1.0899	2.3496	2.9315	2.9315		1.7531	1.7531
H7	2.1929	1.0899	2.9315	2.9315	2.3496	1.7531		1.7531
H8	2.1929	1.0899	2.9315	2.3496	2.9315	1.7531	1.7531

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.771	C1	C2	H7	111.771
C1	C2	H8	111.771	C2	C1	H3	111.771
C2	C1	H4	111.771	C2	C1	H5	111.771
H3	C1	H4	107.077	H3	C1	H5	107.077
H4	C1	H5	107.077	H6	C2	H7	107.077
H6	C2	H8	107.077	H7	C2	H8	107.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.625
2	C	-0.625
3	H	0.208
4	H	0.208
5	H	0.208
6	H	0.208
7	H	0.208
8	H	0.208

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	-15.017	0.000	0.000
y	0.000	-15.017	0.000
z	0.000	0.000	-15.743

Traceless
	x	y	z
x	0.363	0.000	0.000
y	0.000	0.363	0.000
z	0.000	0.000	-0.726

Polar
3z²-r²	-1.452
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	4.069	0.000	0.000
y	0.000	4.069	0.000
z	0.000	0.000	4.727

<r²> (average value of r²) Å²

<r²>	31.083
(<r²>)^1/2	5.575

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYPultrafine/aug-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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)