CCCBDB calculation results Page

using model chemistry: M06-2X/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2H	¹A_G
1	2	yes	C2H	¹A_G
1	3	no	C2V	¹A₁

State

Conformation

minimum conformation

conformer description

state description

D2H

¹A_G

yes

C2H

¹A_G

C2V

¹A₁

Conformer 1 (D2H)

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Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-581.174115
Energy at 298.15K
HF Energy	-581.174115
Nuclear repulsion energy	78.518467

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 M06-2X/6-31G

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_g	2245	2245	0.00	441.78	0.18	0.31
2	A_g	906	906	0.00	29.84	0.63	0.77
3	A_g	599	599	0.00	84.38	0.27	0.42
4	A_u	526	526	0.00	0.00	0.00	0.00
5	B_1u	2236	2236	63.02	0.00	0.00	0.00
6	B_1u	822	822	112.75	0.00	0.00	0.00
7	B_2g	239i	239i	0.00	48.06	0.75	0.86
8	B_2u	2284	2284	172.49	0.00	0.00	0.00
9	B_2u	328	328	15.41	0.00	0.00	0.00
10	B_3g	2272	2272	0.00	232.25	0.75	0.86
11	B_3g	573	573	0.00	9.69	0.75	0.86
12	B_3u	490	490	0.20	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 6520.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6520.3 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 M06-2X/6-31G

A	B	C
2.62790	0.21526	0.19897

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

Geometric Data calculated at M06-2X/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
Si1	0.000	1.073
Si2	0.000	-1.073
H3	1.261	1.857
H4	-1.261	1.857
H5	1.261	-1.857
H6	-1.261	-1.857

Atom - Atom Distances (Å)

	Si1	Si2	H3	H4	H5	H6
Si1		2.1459	1.4852	1.4852	3.1897	3.1897
Si2	2.1459		3.1897	3.1897	1.4852	1.4852
H3	1.4852	3.1897		2.5229	3.7136	4.4895
H4	1.4852	3.1897	2.5229		4.4895	3.7136
H5	3.1897	1.4852	3.7136	4.4895		2.5229
H6	3.1897	1.4852	4.4895	3.7136	2.5229

picture of Disilene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	121.856	Si1	Si2	H6	121.856
Si2	Si1	H3	121.856	Si2	Si1	H4	121.856
H3	Si1	H4	116.288	H5	Si2	H6	116.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	Si	0.138
2	Si	0.138
3	H	-0.069
4	H	-0.069
5	H	-0.069
6	H	-0.069

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	-32.048	0.000	0.000
y	0.000	-29.348	0.000
z	0.000	0.000	-28.126

Traceless
	x	y	z
x	-3.311	0.000	0.000
y	0.000	0.739	0.000
z	0.000	0.000	2.572

Polar
3z²-r²	5.145
x²-y²	-2.700
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	5.102	0.000	0.000
y	0.000	6.173	0.000
z	0.000	0.000	14.087

<r²> (average value of r²) Å²

<r²>	71.026
(<r²>)^1/2	8.428

Conformer 2 (C2H)

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	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 Si2H4 (Disilene)

using model chemistry: M06-2X/6-31G

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2H)

All results from a given calculation for Si₂H₄ (Disilene)