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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	-580.013155
Energy at 298.15K
HF Energy	-580.013155
Nuclear repulsion energy	66.376516

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	2339	2248	0.00	248.14	0.31	0.47
2	Σ_g	743	714	0.00	66.47	0.32	0.49
3	Σ_u	2334	2244	0.41	0.00	0.00	0.00
4	Π_g	604i	581i	0.00	84.79	0.75	0.86
4	Π_g	604i	581i	0.00	84.79	0.75	0.86
5	Π_u	414	398	5.48	0.00	0.00	0.00
5	Π_u	414	398	5.48	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	1.000
Si2	0.000	0.000	-1.000
H3	0.000	0.000	2.464
H4	0.000	0.000	-2.464

	Si1	Si2	H3	H4
Si1		1.9996	1.4641	3.4636
Si2	1.9996		3.4636	1.4641
H3	1.4641	3.4636		4.9277
H4	3.4636	1.4641	4.9277

All results from a given calculation for Si₂H₂ (disilyne)

using model chemistry: B3LYP/SDD

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	-580.046458
Energy at 298.15K
HF Energy	-580.046458
Nuclear repulsion energy	63.182555

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	2137	2054	0.00	383.92	0.44	0.61
2	A_g	623	599	0.00	54.08	0.53	0.69
3	A_g	546	525	0.00	61.46	0.06	0.12
4	A_u	256	246	75.25	0.00	0.00	0.00
5	B_u	2144	2061	152.63	0.00	0.00	0.00
6	B_u	251	241	46.32	0.00	0.00	0.00

Atom	x (Å)	y (Å)
Si1	0.000	1.066
Si2	0.000	-1.066
H3	1.217	1.948
H4	-1.217	-1.948

	Si1	Si2	H3	H4
Si1		2.1319	1.5030	3.2504
Si2	2.1319		3.2504	1.5030
H3	1.5030	3.2504		4.5939
H4	3.2504	1.5030	4.5939

	hartrees
Energy at 0K	-580.051671
Energy at 298.15K
HF Energy	-580.051671
Nuclear repulsion energy	61.709481

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	1441	1385	12.10	68.29	0.12	0.21
2	A₁	911	876	87.90	13.37	0.41	0.58
3	A₁	437	421	4.54	61.23	0.44	0.61
4	A₂	825	793	0.00	0.57	0.75	0.86
5	B₁	1320	1269	73.32	39.56	0.75	0.86
6	B₂	955	918	365.19	1.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.168	-0.053
Si2	0.000	-1.168	-0.053
H3	1.013	0.000	0.745
H4	-1.013	0.000	0.745

	Si1	Si2	H3	H4
Si1		2.3353	1.7396	1.7396
Si2	2.3353		1.7396	1.7396
H3	1.7396	1.7396		2.0253
H4	1.7396	1.7396	2.0253

	hartrees
Energy at 0K	-580.049259
Energy at 298.15K
HF Energy	-580.049259
Nuclear repulsion energy	63.272811

Number	Element	Mulliken
1	Si	-0.030
2	Si	-0.030
3	H	0.030
4	H	0.030

<r²>	57.212
(<r²>)^1/2	7.564

Number	Element	Mulliken
1	Si	0.056
2	Si	0.056
3	H	-0.056
4	H	-0.056

	x	y	z
x	5.509	0.046	0.000
y	0.046	14.620	0.000
z	0.000	0.000	5.475

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'	2173	2089	78.22	237.49	0.39	0.57
2	A'	1556	1496	86.70	103.29	0.32	0.48
3	A'	779	749	63.59	14.10	0.68	0.81
4	A'	553	532	28.65	51.07	0.36	0.53
5	A'	288	277	40.90	1.99	0.58	0.74
6	A"	198	191	52.38	11.45	0.75	0.86

Atom	x (Å)	y (Å)
Si1	0.056	-1.180
Si2	0.056	0.996
H3	-1.333	0.122
H4	-0.241	2.460

	Si1	Si2	H3	H4
Si1		2.1756	1.9036	3.6519
Si2	2.1756		1.6408	1.4940
H3	1.9036	1.6408		2.5803
H4	3.6519	1.4940	2.5803

All results from a given calculation for Si2H2 (disilyne)

using model chemistry: B3LYP/SDD

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)