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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	-580.030334
Energy at 298.15K
HF Energy	-580.030334
Nuclear repulsion energy	67.756505

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	2364	2258	0.00	276.97	0.30	0.46
2	Σ_g	792	757	0.00	118.02	0.18	0.31
3	Σ_u	2359	2254	0.02	0.00	0.00	0.00
4	Π_g	547i	523i	0.00	25.68	0.75	0.86
4	Π_g	547i	523i	0.00	25.68	0.75	0.86
5	Π_u	468	447	1.52	0.00	0.00	0.00
5	Π_u	468	447	1.52	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.976
Si2	0.000	0.000	-0.976
H3	0.000	0.000	2.435
H4	0.000	0.000	-2.435

	Si1	Si2	H3	H4
Si1		1.9516	1.4588	3.4104
Si2	1.9516		3.4104	1.4588
H3	1.4588	3.4104		4.8692
H4	3.4104	1.4588	4.8692

All results from a given calculation for Si₂H₂ (disilyne)

using model chemistry: wB97X-D/Def2TZVPP

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	-580.056963
Energy at 298.15K
HF Energy	-580.056963
Nuclear repulsion energy	64.747996

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	2188	2090	0.00	385.05	0.43	0.60
2	A_g	631	603	0.00	55.37	0.45	0.62
3	A_g	564	539	0.00	71.19	0.02	0.04
4	A_u	183	175	71.05	0.00	0.00	0.00
5	B_u	2192	2094	117.93	0.00	0.00	0.00
6	B_u	181	173	71.63	0.00	0.00	0.00

Atom	x (Å)	y (Å)
Si1	0.000	1.037
Si2	0.000	-1.037
H3	1.200	1.916
H4	-1.200	-1.916

	Si1	Si2	H3	H4
Si1		2.0734	1.4878	3.1874
Si2	2.0734		3.1874	1.4878
H3	1.4878	3.1874		4.5218
H4	3.1874	1.4878	4.5218

	hartrees
Energy at 0K	-580.097040
Energy at 298.15K
HF Energy	-580.097040
Nuclear repulsion energy	65.388158

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	1642	1568	2.01	89.11	0.03	0.06
2	A₁	955	913	27.92	11.66	0.26	0.42
3	A₁	568	542	0.21	65.22	0.29	0.45
4	A₂	1111	1061	0.00	6.22	0.75	0.86
5	B₁	1589	1518	6.97	31.30	0.75	0.86
6	B₂	1183	1130	396.23	2.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.095	-0.052
Si2	0.000	-1.095	-0.052
H3	0.986	0.000	0.729
H4	-0.986	0.000	0.729

	Si1	Si2	H3	H4
Si1		2.1903	1.6679	1.6679
Si2	2.1903		1.6679	1.6679
H3	1.6679	1.6679		1.9730
H4	1.6679	1.6679	1.9730

	hartrees
Energy at 0K	-580.077210
Energy at 298.15K
HF Energy	-580.077210
Nuclear repulsion energy	65.840734

Number	Element	Mulliken
1	Si	-0.080
2	Si	-0.080
3	H	0.080
4	H	0.080

<r²>	55.149
(<r²>)^1/2	7.426

Number	Element	Mulliken
1	Si	-0.007
2	Si	-0.007
3	H	0.007
4	H	0.007

	x	y	z
x	7.845	0.089	0.000
y	0.089	15.885	0.000
z	0.000	0.000	7.827

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'	2195	2097	77.53	289.60	0.36	0.53
2	A'	1711	1634	49.62	83.74	0.18	0.30
3	A'	1161	1109	130.77	6.54	0.44	0.61
4	A'	650	621	21.22	80.57	0.21	0.35
5	A'	467	446	4.23	2.86	0.19	0.33
6	A"	159	152	36.78	7.30	0.75	0.86

Atom	x (Å)	y (Å)
Si1	0.060	-1.128
Si2	0.060	0.961
H3	-1.241	-0.022
H4	-0.435	2.361

	Si1	Si2	H3	H4
Si1		2.0889	1.7069	3.5236
Si2	2.0889		1.6302	1.4845
H3	1.7069	1.6302		2.5156
H4	3.5236	1.4845	2.5156

All results from a given calculation for Si2H2 (disilyne)

using model chemistry: wB97X-D/Def2TZVPP

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)