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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D*H	¹Σ_G
1	2	no	C2H	¹A_G
1	3	yes	C2V	¹A₁
1	4	no	CS	¹A^'

	hartrees
Energy at 0K	-579.847130
Energy at 298.15K
HF Energy	-579.710972
Nuclear repulsion energy	67.137504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2363	2363	0.00	311.32	0.30	0.46
2	Σ_g	748	748	0.00	75.39	0.25	0.39
3	Σ_u	2360	2360	0.00	0.00	0.00	0.00
4	Π_g	604i	604i	0.00	35.44	0.75	0.86
4	Π_g	604i	604i	0.00	35.44	0.75	0.86
5	Π_u	413	413	2.02	0.00	0.00	0.00
5	Π_u	413	413	2.02	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.987
Si2	0.000	0.000	-0.987
H3	0.000	0.000	2.445
H4	0.000	0.000	-2.445

	Si1	Si2	H3	H4
Si1		1.9736	1.4585	3.4321
Si2	1.9736		3.4321	1.4585
H3	1.4585	3.4321		4.8907
H4	3.4321	1.4585	4.8907

All results from a given calculation for Si₂H₂ (disilyne)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2H)

Conformer 3 (C2V)

Conformer 4 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-579.881251
Energy at 298.15K
HF Energy	-579.741745
Nuclear repulsion energy	63.958461

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	2203	2203	0.00	454.79	0.40	0.58
2	A_g	632	632	0.00	35.56	0.75	0.86
3	A_g	572	572	0.00	40.58	0.31	0.47
4	A_u	415	415	8.79	0.00	0.75	0.86
5	B_u	2210	2210	144.09	0.00	0.55	0.71
6	B_u	310	310	33.27	0.00	0.34	0.00

Atom	x (Å)	y (Å)
Si1	0.000	1.053
Si2	0.000	-1.053
H3	1.226	1.897
H4	-1.226	-1.897

	Si1	Si2	H3	H4
Si1		2.1060	1.4885	3.1949
Si2	2.1060		3.1949	1.4885
H3	1.4885	3.1949		4.5179
H4	3.1949	1.4885	4.5179

	hartrees
Energy at 0K	-579.903114
Energy at 298.15K
HF Energy	-579.772431
Nuclear repulsion energy	64.752099

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	1624	1624	8.27	93.96	0.08	0.14
2	A₁	998	998	63.65	30.00	0.45	0.62
3	A₁	526	526	0.84	62.66	0.41	0.58
4	A₂	1072	1072	0.00	4.34	0.75	0.86
5	B₁	1525	1525	21.37	45.32	0.75	0.86
6	B₂	1168	1168	405.04	2.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.107	-0.052
Si2	0.000	-1.107	-0.052
H3	0.991	0.000	0.733
H4	-0.991	0.000	0.733

	Si1	Si2	H3	H4
Si1		2.2137	1.6806	1.6806
Si2	2.2137		1.6806	1.6806
H3	1.6806	1.6806		1.9820
H4	1.6806	1.6806	1.9820

All results from a given calculation for Si2H2 (disilyne)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2H)

Conformer 3 (C2V)

Conformer 4 (CS)

All results from a given calculation for Si₂H₂ (disilyne)