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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D*H	¹Σ_G
1	2	no	C2H	¹A_G
1	3	yes	C2V	¹A₁
1	4	no	CS	¹A^'

	hartrees
Energy at 0K	-579.990919
Energy at 298.15K
HF Energy	-579.990919
Nuclear repulsion energy	66.659772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2294	2294	0.00	279.88	0.33	0.49
2	Σ_g	735	735	0.00	83.97	0.21	0.35
3	Σ_u	2291	2291	0.01	0.00	0.00	0.00
4	Π_g	618i	618i	0.00	69.29	0.75	0.86
4	Π_g	618i	618i	0.00	69.29	0.75	0.86
5	Π_u	401	401	3.70	0.00	0.00	0.00
5	Π_u	401	401	3.70	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.994
Si2	0.000	0.000	-0.994
H3	0.000	0.000	2.464
H4	0.000	0.000	-2.464

	Si1	Si2	H3	H4
Si1		1.9875	1.4699	3.4574
Si2	1.9875		3.4574	1.4699
H3	1.4699	3.4574		4.9273
H4	3.4574	1.4699	4.9273

All results from a given calculation for Si₂H₂ (disilyne)

using model chemistry: B97D3/6-31G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2H)

Conformer 3 (C2V)

Conformer 4 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-580.026605
Energy at 298.15K
HF Energy	-580.026605
Nuclear repulsion energy	63.427987

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	2113	2113	0.00	378.19	0.46	0.63
2	A_g	615	615	0.00	41.14	0.58	0.73
3	A_g	555	555	0.00	60.64	0.08	0.15
4	A_u	236	236	63.51	0.00	0.00	0.00
5	B_u	2119	2119	165.55	0.00	0.00	0.00
6	B_u	234	234	39.46	0.00	0.00	0.00

Atom	x (Å)	y (Å)
Si1	0.000	1.061
Si2	0.000	-1.061
H3	1.244	1.907
H4	-1.244	-1.907

	Si1	Si2	H3	H4
Si1		2.1228	1.5043	3.2189
Si2	2.1228		3.2189	1.5043
H3	1.5043	3.2189		4.5543
H4	3.2189	1.5043	4.5543

	hartrees
Energy at 0K	-580.051928
Energy at 298.15K
HF Energy	-580.051928
Nuclear repulsion energy	64.086930

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	1581	1581	9.47	53.99	0.07	0.14
2	A₁	934	934	41.21	2.48	0.52	0.69
3	A₁	510	510	1.04	59.98	0.36	0.53
4	A₂	1051	1051	0.00	3.78	0.75	0.86
5	B₁	1522	1522	31.46	20.00	0.75	0.86
6	B₂	1114	1114	322.40	2.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.119	-0.053
Si2	0.000	-1.119	-0.053
H3	0.996	0.000	0.741
H4	-0.996	0.000	0.741

	Si1	Si2	H3	H4
Si1		2.2379	1.6957	1.6957
Si2	2.2379		1.6957	1.6957
H3	1.6957	1.6957		1.9929
H4	1.6957	1.6957	1.9929

	hartrees
Energy at 0K	-580.037888
Energy at 298.15K
HF Energy	-580.037888
Nuclear repulsion energy	64.518095

Number	Element	Mulliken
1	Si	-0.022
2	Si	-0.022
3	H	0.022
4	H	0.022

<r²>	56.374
(<r²>)^1/2	7.508

Number	Element	Mulliken
1	Si	0.035
2	Si	0.035
3	H	-0.035
4	H	-0.035

	x	y	z
x	6.003	-0.023	0.000
y	-0.023	15.146	0.000
z	0.000	0.000	6.607

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'	2113	2113	106.00	271.99	0.40	0.57
2	A'	1608	1608	89.31	76.23	0.25	0.40
3	A'	999	999	117.24	5.04	0.46	0.63
4	A'	597	597	14.84	53.87	0.32	0.48
5	A'	452	452	5.34	3.39	0.06	0.11
6	A"	144	144	41.85	10.04	0.75	0.86

Atom	x (Å)	y (Å)
Si1	0.061	-1.152
Si2	0.061	0.982
H3	-1.264	-0.009
H4	-0.457	2.392

	Si1	Si2	H3	H4
Si1		2.1342	1.7501	3.5817
Si2	2.1342		1.6545	1.5021
H3	1.7501	1.6545		2.5325
H4	3.5817	1.5021	2.5325

All results from a given calculation for Si2H2 (disilyne)

using model chemistry: B97D3/6-31G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2H)

Conformer 3 (C2V)

Conformer 4 (CS)

All results from a given calculation for Si₂H₂ (disilyne)