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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	-580.429374
Energy at 298.15K	-580.424382
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	2288	0.00	331.50	0.24	0.39
2	A_g	1035	975	0.00	18.49	0.20	0.34
3	A_g	639	602	0.00	149.66	0.26	0.42
4	A_u	588	554	0.00	0.00	0.00	0.00
5	B_1u	2418	2278	161.40	0.00	0.75	0.85
6	B_1u	949	894	124.12	0.00	0.00	0.00
7	B_2g	100i	94i	0.00	125.90	0.75	0.86
8	B_2u	2446	2305	253.18	0.00	0.00	0.00
9	B_2u	394	371	29.82	0.00	0.26	0.41
10	B_3g	2437	2296	0.00	186.22	0.75	0.86
11	B_3g	650	613	0.00	8.03	0.75	0.86
12	B_3u	623	587	10.23	0.00	0.00	0.00

Atom	y (Å)	z (Å)
Si1	0.000	1.069
Si2	0.000	-1.069
H3	1.252	1.854
H4	-1.252	1.854
H5	1.252	-1.854
H6	-1.252	-1.854

	Si1	Si2	H3	H4	H5	H6
Si1		2.1387	1.4774	1.4774	3.1801	3.1801
Si2	2.1387		3.1801	3.1801	1.4774	1.4774
H3	1.4774	3.1801		2.5036	3.7080	4.4740
H4	1.4774	3.1801	2.5036		4.4740	3.7080
H5	3.1801	1.4774	3.7080	4.4740		2.5036
H6	3.1801	1.4774	4.4740	3.7080	2.5036

All results from a given calculation for Si₂H₄ (Disilene)

using model chemistry: G2

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	-580.429168
Energy at 298.15K	-580.423472
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	2423	2283	0.00	331.71	0.24	0.38
2	A_g	1036	976	0.00	25.01	0.24	0.38
3	A_g	633	597	0.00	138.28	0.28	0.44
4	A_g	144	136	0.00	125.80	0.63	0.77
5	A_u	2440	2299	261.94	0.00	0.00	0.00
6	A_u	586	552	0.28	0.00	0.28	0.44
7	A_u	391	368	30.72	0.00	0.00	0.00
8	B_g	2431	2290	0.00	197.75	0.75	0.86
9	B_g	653	615	0.00	8.40	0.75	0.86
10	B_u	2413	2273	175.12	0.00	0.00	0.00
11	B_u	960	905	151.11	0.00	0.00	0.00
12	B_u	604	569	21.67	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.082	0.000
Si2	0.000	-1.082	0.000
H3	0.398	1.798	1.235
H4	0.398	1.798	-1.235
H5	-0.398	-1.798	1.235
H6	-0.398	-1.798	-1.235

	Si1	Si2	H3	H4	H5	H6
Si1		2.1637	1.4820	1.4820	3.1584	3.1584
Si2	2.1637		3.1584	3.1584	1.4820	1.4820
H3	1.4820	3.1584		2.4705	3.6821	4.4341
H4	1.4820	3.1584	2.4705		4.4341	3.6821
H5	3.1584	1.4820	3.6821	4.4341		2.4705
H6	3.1584	1.4820	4.4341	3.6821	2.4705

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	-580.391228
Energy at 298.15K	-580.386394
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	2137	552.64	289.85	0.35	0.52
2	A₁	1763	1661	0.08	79.29	0.18	0.30
3	A₁	1046	986	83.45	72.66	0.41	0.58
4	A₁	446	421	0.75	10.45	0.32	0.48
5	A₁	403	379	1.14	42.27	0.32	0.48
6	A₂	1266	1193	0.00	1.15	0.75	0.86
7	A₂	693	653	0.00	0.68	0.75	0.86
8	B₁	1352	1274	142.86	0.01	0.75	0.86
9	B₁	1009	951	23.03	23.04	0.75	0.86
10	B₂	2239	2110	15.60	10.19	0.75	0.86
11	B₂	1512	1424	2519.13	3.08	0.75	0.86
12	B₂	846	797	137.94	33.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.304	-0.092
Si2	0.000	-1.304	-0.092
H3	-1.025	0.000	-0.135
H4	1.025	0.000	-0.135
H5	0.000	1.364	1.418
H6	0.000	-1.364	1.418

	Si1	Si2	H3	H4	H5	H6
Si1		2.6075	1.6593	1.6593	1.5110	3.0654
Si2	2.6075		1.6593	1.6593	3.0654	1.5110
H3	1.6593	1.6593		2.0510	2.3077	2.3077
H4	1.6593	1.6593	2.0510		2.3077	2.3077
H5	1.5110	3.0654	2.3077	2.3077		2.7282
H6	3.0654	1.5110	2.3077	2.3077	2.7282

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: G2

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2H)

Conformer 3 (C2V)

All results from a given calculation for Si₂H₄ (Disilene)