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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	-580.369633
Energy at 298.15K
HF Energy	-580.113673
Nuclear repulsion energy	78.297819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2292	2292	0.00
2	A_g	953	953	0.00
3	A_g	592	592	0.00
4	A_u	542	542	0.00
5	B_1u	2284	2284	66.55
6	B_1u	873	873	128.68
7	B_2g	244i	244i	0.00
8	B_2u	2317	2317	108.33
9	B_2u	364	364	20.90
10	B_3g	2309	2309	0.00
11	B_3g	599	599	0.00
12	B_3u	526	526	2.84

Atom	y (Å)	z (Å)
Si1	0.000	1.078
Si2	0.000	-1.078
H3	1.254	1.868
H4	-1.254	1.868
H5	1.254	-1.868
H6	-1.254	-1.868

	Si1	Si2	H3	H4	H5	H6
Si1		2.1556	1.4827	1.4827	3.2021	3.2021
Si2	2.1556		3.2021	3.2021	1.4827	1.4827
H3	1.4827	3.2021		2.5085	3.7368	4.5007
H4	1.4827	3.2021	2.5085		4.5007	3.7368
H5	3.2021	1.4827	3.7368	4.5007		2.5085
H6	3.2021	1.4827	4.5007	3.7368	2.5085

All results from a given calculation for Si₂H₄ (Disilene)

using model chemistry: CCSD=FULL/cc-pVDZ

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	122.224	Si1	Si2	H6	122.224
Si2	Si1	H3	122.224	Si2	Si1	H4	122.224
H3	Si1	H4	115.551	H5	Si2	H6	115.551

	hartrees
Energy at 0K	-580.370785
Energy at 298.15K
HF Energy	-580.112122
Nuclear repulsion energy	77.577100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2264	2264	0.00
2	A_g	957	957	0.00
3	A_g	571	571	0.00
4	A_g	321	321	0.00
5	A_u	2288	2288	136.03
6	A_u	522	522	0.05
7	A_u	348	348	18.68
8	B_g	2279	2279	0.00
9	B_g	614	614	0.00
10	B_u	2259	2259	110.38
11	B_u	920	920	189.01
12	B_u	459	459	23.36

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.094	0.000
Si2	0.000	-1.094	0.000
H3	0.413	1.814	1.235
H4	0.413	1.814	-1.235
H5	-0.413	-1.814	1.235
H6	-0.413	-1.814	-1.235

	Si1	Si2	H3	H4	H5	H6
Si1		2.1876	1.4881	1.4881	3.1859	3.1859
Si2	2.1876		3.1859	3.1859	1.4881	1.4881
H3	1.4881	3.1859		2.4701	3.7205	4.4658
H4	1.4881	3.1859	2.4701		4.4658	3.7205
H5	3.1859	1.4881	3.7205	4.4658		2.4701
H6	3.1859	1.4881	4.4658	3.7205	2.4701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	118.933	Si1	Si2	H6	118.933
Si2	Si1	H3	118.933	Si2	Si1	H4	118.933
H3	Si1	H4	112.184	H5	Si2	H6	112.184

	hartrees
Energy at 0K	-580.337694
Energy at 298.15K
HF Energy	-580.075678
Nuclear repulsion energy	72.769932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2122	2122	322.43
2	A₁	1672	1672	0.00
3	A₁	933	933	33.26
4	A₁	399	399	0.42
5	A₁	384	384	0.48
6	A₂	1376	1376	0.00
7	A₂	647	647	0.00
8	B₁	1318	1318	47.56
9	B₁	896	896	15.10
10	B₂	2101	2101	18.93
11	B₂	1459	1459	1521.87
12	B₂	772	772	84.54

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.322	-0.093
Si2	0.000	-1.322	-0.093
H3	-1.036	0.000	-0.125
H4	1.036	0.000	-0.125
H5	0.000	1.366	1.428
H6	0.000	-1.366	1.428

	Si1	Si2	H3	H4	H5	H6
Si1		2.6438	1.6798	1.6798	1.5219	3.0884
Si2	2.6438		1.6798	1.6798	3.0884	1.5219
H3	1.6798	1.6798		2.0720	2.3134	2.3134
H4	1.6798	1.6798	2.0720		2.3134	2.3134
H5	1.5219	3.0884	2.3134	2.3134		2.7316
H6	3.0884	1.5219	2.3134	2.3134	2.7316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	Si2	H5	29.511	Si1	Si2	H6	91.654
Si2	Si1	H3	38.101	Si2	Si1	H4	38.101
H3	Si1	H4	76.158	H5	Si2	H6	62.143

All results from a given calculation for Si2H4 (Disilene)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2H)

Conformer 3 (C2V)

All results from a given calculation for Si₂H₄ (Disilene)