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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

	hartrees
Energy at 0K	-573.505302
Energy at 298.15K
HF Energy	-573.409810
Nuclear repulsion energy	82.118898

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	2743	2391	0.00	159.18	0.11	0.20
2	A_g	1147	1000	0.00	51.06	0.73	0.84
3	A_g	723	630	0.00	5.05	0.35	0.51
4	A_u	723	630	0.00	0.00	0.00	0.00
5	B_1u	2740	2389	2.05	0.00	0.11	0.20
6	B_1u	1063	927	261.79	0.00	0.00	0.00
7	B_2g	484i	422i	0.00	8.44	0.75	0.86
8	B_2u	2797	2439	30.95	0.00	0.00	0.00
9	B_2u	448	391	33.58	0.00	0.00	0.00
10	B_3g	2792	2434	0.00	113.22	0.75	0.86
11	B_3g	713	622	0.00	8.26	0.75	0.86
12	B_3u	537	468	47.32	0.00	0.00	0.00

Atom	y (Å)	z (Å)
Si1	0.000	1.021
Si2	0.000	-1.021
H3	1.206	1.797
H4	-1.206	1.797
H5	1.206	-1.797
H6	-1.206	-1.797

	Si1	Si2	H3	H4	H5	H6
Si1		2.0416	1.4337	1.4337	3.0646	3.0646
Si2	2.0416		3.0646	3.0646	1.4337	1.4337
H3	1.4337	3.0646		2.4113	3.5933	4.3274
H4	1.4337	3.0646	2.4113		4.3274	3.5933
H5	3.0646	1.4337	3.5933	4.3274		2.4113
H6	3.0646	1.4337	4.3274	3.5933	2.4113

All results from a given calculation for Si₂H₄ (Disilene)

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2H)

Conformer 3 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	122.760	Si1	Si2	H6	122.760
Si2	Si1	H3	122.760	Si2	Si1	H4	122.760
H3	Si1	H4	114.480	H5	Si2	H6	114.480

	hartrees
Energy at 0K	-573.515339
Energy at 298.15K
HF Energy	-573.421341
Nuclear repulsion energy	80.518384

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	2703	2357	0.00	184.32	0.10	0.19
2	A_g	1194	1041	0.00	57.92	0.62	0.77
3	A_g	723	630	0.00	6.95	0.75	0.86
4	A_g	579	505	0.00	21.81	0.15	0.26
5	A_u	2754	2401	68.78	0.00	0.51	0.67
6	A_u	662	577	0.00	0.00	0.56	0.72
7	A_u	432	377	28.01	0.00	0.00	0.00
8	B_g	2747	2395	0.00	126.65	0.75	0.86
9	B_g	773	674	0.00	8.58	0.75	0.86
10	B_u	2707	2360	34.99	0.00	0.12	0.21
11	B_u	1193	1041	339.45	0.00	0.72	0.84
12	B_u	544	474	25.12	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.054	0.000
Si2	0.000	-1.054	0.000
H3	0.602	1.670	1.159
H4	0.602	1.670	-1.159
H5	-0.602	-1.670	1.159
H6	-0.602	-1.670	-1.159

	Si1	Si2	H3	H4	H5	H6
Si1		2.1088	1.4440	1.4440	3.0214	3.0214
Si2	2.1088		3.0214	3.0214	1.4440	1.4440
H3	1.4440	3.0214		2.3187	3.5503	4.2404
H4	1.4440	3.0214	2.3187		4.2404	3.5503
H5	3.0214	1.4440	3.5503	4.2404		2.3187
H6	3.0214	1.4440	4.2404	3.5503	2.3187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	115.239	Si1	Si2	H6	115.239
Si2	Si1	H3	115.239	Si2	Si1	H4	115.239
H3	Si1	H4	106.816	H5	Si2	H6	106.816

	hartrees
Energy at 0K	-573.453687
Energy at 298.15K
HF Energy	-573.377538
Nuclear repulsion energy	74.225796

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	2633	2295	223.22	113.76	0.28	0.44
2	A₁	2024	1764	0.09	26.71	0.18	0.30
3	A₁	1287	1122	80.13	9.40	0.44	0.61
4	A₁	591	515	0.05	4.95	0.33	0.50
5	A₁	495	432	0.24	20.81	0.28	0.44
6	A₂	1520	1325	0.00	13.77	0.75	0.86
7	A₂	823	718	0.00	2.17	0.75	0.86
8	B₁	1614	1407	43.84	2.13	0.75	0.86
9	B₁	1258	1097	57.33	6.24	0.75	0.86
10	B₂	2620	2284	4.83	4.20	0.75	0.86
11	B₂	1658	1446	1905.33	0.76	0.75	0.86
12	B₂	969	845	38.60	10.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.307	-0.087
Si2	0.000	-1.307	-0.087
H3	-0.997	0.000	-0.163
H4	0.997	0.000	-0.163
H5	0.000	1.239	1.382
H6	0.000	-1.239	1.382

	Si1	Si2	H3	H4	H5	H6
Si1		2.6142	1.6457	1.6457	1.4712	2.9401
Si2	2.6142		1.6457	1.6457	2.9401	1.4712
H3	1.6457	1.6457		1.9942	2.2175	2.2175
H4	1.6457	1.6457	1.9942		2.2175	2.2175
H5	1.4712	2.9401	2.2175	2.2175		2.4787
H6	2.9401	1.4712	2.2175	2.2175	2.4787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	29.990	Si1	Si2	H6	87.361
Si2	Si1	H3	37.416	Si2	Si1	H4	37.416
H3	Si1	H4	74.583	H5	Si2	H6	57.371

All results from a given calculation for Si2H4 (Disilene)

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2H)

Conformer 3 (C2V)

All results from a given calculation for Si₂H₄ (Disilene)