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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	-580.256782
Energy at 298.15K
HF Energy	-580.076348
Nuclear repulsion energy	78.816858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2335	2157	0.00
2	A_g	976	902	0.00
3	A_g	612	565	0.00
4	A_u	554	511	0.00
5	B_1u	2326	2148	95.42
6	B_1u	897	828	133.38
7	B_2g	244i	225i	0.00
8	B_2u	2361	2181	175.17
9	B_2u	369	341	20.54
10	B_3g	2353	2173	0.00
11	B_3g	614	567	0.00
12	B_3u	538	497	2.36

Atom	y (Å)	z (Å)
Si1	0.000	1.069
Si2	0.000	-1.069
H3	1.252	1.856
H4	-1.252	1.856
H5	1.252	-1.856
H6	-1.252	-1.856

	Si1	Si2	H3	H4	H5	H6
Si1		2.1375	1.4791	1.4791	3.1816	3.1816
Si2	2.1375		3.1816	3.1816	1.4791	1.4791
H3	1.4791	3.1816		2.5043	3.7121	4.4779
H4	1.4791	3.1816	2.5043		4.4779	3.7121
H5	3.1816	1.4791	3.7121	4.4779		2.5043
H6	3.1816	1.4791	4.4779	3.7121	2.5043

All results from a given calculation for Si₂H₄ (Disilene)

using model chemistry: CID/6-31G*

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	122.160	Si1	Si2	H6	122.160
Si2	Si1	H3	122.160	Si2	Si1	H4	122.160
H3	Si1	H4	115.680	H5	Si2	H6	115.680

	hartrees
Energy at 0K	-580.257735
Energy at 298.15K
HF Energy	-580.075962
Nuclear repulsion energy	78.277838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2315	2138	0.00
2	A_g	981	906	0.00
3	A_g	593	548	0.00
4	A_g	318	293	0.00
5	A_u	2339	2161	202.52
6	A_u	546	504	0.04
7	A_u	358	330	21.10
8	B_g	2330	2152	0.00
9	B_g	632	584	0.00
10	B_u	2307	2131	133.64
11	B_u	936	864	187.63
12	B_u	491	453	18.75

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.081	0.000
Si2	0.000	-1.081	0.000
H3	0.380	1.808	1.236
H4	0.380	1.808	-1.236
H5	-0.380	-1.808	1.236
H6	-0.380	-1.808	-1.236

	Si1	Si2	H3	H4	H5	H6
Si1		2.1616	1.4832	1.4832	3.1648	3.1648
Si2	2.1616		3.1648	3.1648	1.4832	1.4832
H3	1.4832	3.1648		2.4710	3.6951	4.4452
H4	1.4832	3.1648	2.4710		4.4452	3.6951
H5	3.1648	1.4832	3.6951	4.4452		2.4710
H6	3.1648	1.4832	4.4452	3.6951	2.4710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	119.358	Si1	Si2	H6	119.358
Si2	Si1	H3	119.358	Si2	Si1	H4	119.358
H3	Si1	H4	112.815	H5	Si2	H6	112.815

	hartrees
Energy at 0K	-580.214192
Energy at 298.15K
HF Energy	-580.034941
Nuclear repulsion energy	73.508223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2176	2010	424.91
2	A₁	1723	1592	0.00
3	A₁	963	890	56.73
4	A₁	419	387	0.44
5	A₁	405	374	1.90
6	A₂	1404	1297	0.00
7	A₂	664	613	0.00
8	B₁	1368	1263	84.32
9	B₁	922	852	19.49
10	B₂	2149	1985	15.95
11	B₂	1516	1400	1822.91
12	B₂	799	738	108.55

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.306	-0.093
Si2	0.000	-1.306	-0.093
H3	-1.029	0.000	-0.119
H4	1.029	0.000	-0.119
H5	0.000	1.372	1.419
H6	0.000	-1.372	1.419

	Si1	Si2	H3	H4	H5	H6
Si1		2.6117	1.6630	1.6630	1.5136	3.0752
Si2	2.6117		1.6630	1.6630	3.0752	1.5136
H3	1.6630	1.6630		2.0589	2.3036	2.3036
H4	1.6630	1.6630	2.0589		2.3036	2.3036
H5	1.5136	3.0752	2.3036	2.3036		2.7438
H6	3.0752	1.5136	2.3036	2.3036	2.7438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	29.454	Si1	Si2	H6	92.500
Si2	Si1	H3	38.258	Si2	Si1	H4	38.258
H3	Si1	H4	76.489	H5	Si2	H6	63.046

All results from a given calculation for Si2H4 (Disilene)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2H)

Conformer 3 (C2V)

All results from a given calculation for Si₂H₄ (Disilene)