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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	-580.540745
Energy at 298.15K
HF Energy	-580.149592
Nuclear repulsion energy	79.426285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2358	2358	0.00
2	A_g	969	969	0.00
3	A_g	601	601	0.00
4	A_u	558	558	0.00
5	B_1u	2352	2352	69.93
6	B_1u	890	890	118.95
7	B_2g	164i	164i	0.00
8	B_2u	2383	2383	95.85
9	B_2u	362	362	21.22
10	B_3g	2375	2375	0.00
11	B_3g	611	611	0.00
12	B_3u	551	551	0.63

Atom	y (Å)	z (Å)
Si1	0.000	1.063
Si2	0.000	-1.063
H3	1.236	1.841
H4	-1.236	1.841
H5	1.236	-1.841
H6	-1.236	-1.841

	Si1	Si2	H3	H4	H5	H6
Si1		2.1261	1.4600	1.4600	3.1558	3.1558
Si2	2.1261		3.1558	3.1558	1.4600	1.4600
H3	1.4600	3.1558		2.4711	3.6817	4.4341
H4	1.4600	3.1558	2.4711		4.4341	3.6817
H5	3.1558	1.4600	3.6817	4.4341		2.4711
H6	3.1558	1.4600	4.4341	3.6817	2.4711

All results from a given calculation for Si₂H₄ (Disilene)

using model chemistry: CCSD=FULL/cc-pVQZ

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	122.191	Si1	Si2	H6	122.191
Si2	Si1	H3	122.191	Si2	Si1	H4	122.191
H3	Si1	H4	115.617	H5	Si2	H6	115.617

	hartrees
Energy at 0K	-580.541036
Energy at 298.15K
HF Energy	-580.148610
Nuclear repulsion energy	79.008709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2343	2343	0.00
2	A_g	973	973	0.00
3	A_g	588	588	0.00
4	A_g	224	224	0.00
5	A_u	2366	2366	111.94
6	A_u	544	544	0.12
7	A_u	356	356	19.68
8	B_g	2357	2357	0.00
9	B_g	618	618	0.00
10	B_u	2338	2338	94.20
11	B_u	920	920	156.35
12	B_u	501	501	18.36

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.072	0.000
Si2	0.000	-1.072	0.000
H3	0.304	1.811	1.225
H4	0.304	1.811	-1.225
H5	-0.304	-1.811	1.225
H6	-0.304	-1.811	-1.225

	Si1	Si2	H3	H4	H5	H6
Si1		2.1440	1.4629	1.4629	3.1474	3.1474
Si2	2.1440		3.1474	3.1474	1.4629	1.4629
H3	1.4629	3.1474		2.4504	3.6731	4.4154
H4	1.4629	3.1474	2.4504		4.4154	3.6731
H5	3.1474	1.4629	3.6731	4.4154		2.4504
H6	3.1474	1.4629	4.4154	3.6731	2.4504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	120.351	Si1	Si2	H6	120.351
Si2	Si1	H3	120.351	Si2	Si1	H4	120.351
H3	Si1	H4	113.760	H5	Si2	H6	113.760

	hartrees
Energy at 0K	-580.504299
Energy at 298.15K
HF Energy	-580.108786
Nuclear repulsion energy	74.500317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2185	2185	301.89
2	A₁	1660	1660	0.19
3	A₁	919	919	33.64
4	A₁	406	406	0.59
5	A₁	378	378	0.93
6	A₂	1401	1401	0.00
7	A₂	658	658	0.00
8	B₁	1305	1305	24.33
9	B₁	889	889	16.73
10	B₂	2162	2162	18.59
11	B₂	1440	1440	1306.16
12	B₂	774	774	109.02

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.288	-0.092
Si2	0.000	-1.288	-0.092
H3	-1.022	0.000	-0.120
H4	1.022	0.000	-0.120
H5	0.000	1.336	1.401
H6	0.000	-1.336	1.401

	Si1	Si2	H3	H4	H5	H6
Si1		2.5759	1.6447	1.6447	1.4937	3.0193
Si2	2.5759		1.6447	1.6447	3.0193	1.4937
H3	1.6447	1.6447		2.0449	2.2687	2.2687
H4	1.6447	1.6447	2.0449		2.2687	2.2687
H5	1.4937	3.0193	2.2687	2.2687		2.6728
H6	3.0193	1.4937	2.2687	2.2687	2.6728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	29.635	Si1	Si2	H6	91.859
Si2	Si1	H3	38.456	Si2	Si1	H4	38.456
H3	Si1	H4	76.876	H5	Si2	H6	62.224

All results from a given calculation for Si2H4 (Disilene)

using model chemistry: CCSD=FULL/cc-pVQZ

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2H)

Conformer 3 (C2V)

All results from a given calculation for Si₂H₄ (Disilene)