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

	hartrees
Energy at 0K	-580.424811
Energy at 298.15K	-580.419880
HF Energy	-580.076636
Nuclear repulsion energy	79.311312

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	2428	2428	0.00	331.54	0.24	0.39
2	A_g	1035	1035	0.00	18.51	0.20	0.33
3	A_g	639	639	0.00	149.63	0.26	0.42
4	A_u	588	588	0.00	0.00	0.00	0.00
5	B_1u	2418	2418	161.44	0.00	0.75	0.85
6	B_1u	949	949	124.09	0.00	0.00	0.00
7	B_2g	101i	101i	0.00	126.04	0.75	0.86
8	B_2u	2446	2446	253.06	0.00	0.00	0.00
9	B_2u	394	394	29.76	0.00	0.26	0.41
10	B_3g	2437	2437	0.00	186.10	0.75	0.86
11	B_3g	651	651	0.00	8.05	0.75	0.86
12	B_3u	623	623	10.18	0.00	0.00	0.00

Atom	y (Å)	z (Å)
Si1	0.000	1.063
Si2	0.000	-1.063
H3	1.240	1.846
H4	-1.240	1.846
H5	1.240	-1.846
H6	-1.240	-1.846

	Si1	Si2	H3	H4	H5	H6
Si1		2.1258	1.4671	1.4671	3.1627	3.1627
Si2	2.1258		3.1627	3.1627	1.4671	1.4671
H3	1.4671	3.1627		2.4806	3.6930	4.4488
H4	1.4671	3.1627	2.4806		4.4488	3.6930
H5	3.1627	1.4671	3.6930	4.4488		2.4806
H6	3.1627	1.4671	4.4488	3.6930	2.4806

All results from a given calculation for Si₂H₄ (Disilene)

using model chemistry: CBS-Q

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
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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	122.284	Si1	Si2	H6	122.284
Si2	Si1	H3	122.284	Si2	Si1	H4	122.284
H3	Si1	H4	115.433	H5	Si2	H6	115.433

	hartrees
Energy at 0K	-580.424598
Energy at 298.15K	-580.418969
HF Energy	-580.076671
Nuclear repulsion energy	79.150984

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	2424	2424	0.00	331.64	0.24	0.38
2	A_g	1036	1036	0.00	24.82	0.24	0.38
3	A_g	633	633	0.00	138.64	0.28	0.44
4	A_g	139	139	0.00	126.00	0.63	0.77
5	A_u	2441	2441	261.54	0.00	0.00	0.00
6	A_u	586	586	0.27	0.00	0.28	0.44
7	A_u	391	391	30.66	0.00	0.00	0.00
8	B_g	2431	2431	0.00	197.26	0.75	0.86
9	B_g	653	653	0.00	8.41	0.75	0.86
10	B_u	2413	2413	174.68	0.00	0.00	0.00
11	B_u	959	959	150.30	0.00	0.00	0.00
12	B_u	604	604	21.26	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.066	0.000
Si2	0.000	-1.066	0.000
H3	0.178	1.839	1.236
H4	0.178	1.839	-1.236
H5	-0.178	-1.839	1.236
H6	-0.178	-1.839	-1.236

	Si1	Si2	H3	H4	H5	H6
Si1		2.1324	1.4680	1.4680	3.1617	3.1617
Si2	2.1324		3.1617	3.1617	1.4680	1.4680
H3	1.4680	3.1617		2.4713	3.6942	4.4446
H4	1.4680	3.1617	2.4713		4.4446	3.6942
H5	3.1617	1.4680	3.6942	4.4446		2.4713
H6	3.1617	1.4680	4.4446	3.6942	2.4713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	121.742	Si1	Si2	H6	121.742
Si2	Si1	H3	121.742	Si2	Si1	H4	121.742
H3	Si1	H4	114.649	H5	Si2	H6	114.649

	hartrees
Energy at 0K	-580.387370
Energy at 298.15K	-580.382590
HF Energy	-580.035171
Nuclear repulsion energy	73.275907

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	2268	2268	552.59	290.07	0.35	0.52
2	A₁	1763	1763	0.08	79.35	0.18	0.30
3	A₁	1046	1046	83.64	71.56	0.41	0.58
4	A₁	445	445	0.72	9.68	0.32	0.49
5	A₁	403	403	1.18	42.87	0.32	0.48
6	A₂	1269	1269	0.00	1.17	0.75	0.86
7	A₂	693	693	0.00	0.68	0.75	0.86
8	B₁	1352	1352	143.14	0.01	0.75	0.86
9	B₁	1010	1010	22.65	23.18	0.75	0.86
10	B₂	2239	2239	15.70	10.28	0.75	0.86
11	B₂	1514	1514	2521.12	3.00	0.75	0.86
12	B₂	847	847	139.28	33.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.315	-0.093
Si2	0.000	-1.315	-0.093
H3	-1.025	0.000	-0.103
H4	1.025	0.000	-0.103
H5	0.000	1.386	1.404
H6	0.000	-1.386	1.404

	Si1	Si2	H3	H4	H5	H6
Si1		2.6298	1.6670	1.6670	1.4986	3.0878
Si2	2.6298		1.6670	1.6670	3.0878	1.4986
H3	1.6670	1.6670		2.0492	2.2895	2.2895
H4	1.6670	1.6670	2.0492		2.2895	2.2895
H5	1.4986	3.0878	2.2895	2.2895		2.7715
H6	3.0878	1.4986	2.2895	2.2895	2.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	28.998	Si1	Si2	H6	92.710
Si2	Si1	H3	37.928	Si2	Si1	H4	37.928
H3	Si1	H4	75.851	H5	Si2	H6	63.712

All results from a given calculation for Si2H4 (Disilene)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2H)

Conformer 3 (C2V)

All results from a given calculation for Si₂H₄ (Disilene)