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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	-579.774402
Energy at 298.15K
HF Energy	-579.710959
Nuclear repulsion energy	67.124615

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	2364	2364	0.00	310.46	0.30	0.46
2	Σ_g	748	748	0.00	75.42	0.25	0.39
3	Σ_u	2361	2361	0.01	0.00	0.00	0.00
4	Π_g	604i	604i	0.00	35.67	0.75	0.86
4	Π_g	604i	604i	0.00	35.67	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	2.446
H4	0.000	0.000	-2.446

	Si1	Si2	H3	H4
Si1		1.9741	1.4585	3.4326
Si2	1.9741		3.4326	1.4585
H3	1.4585	3.4326		4.8911
H4	3.4326	1.4585	4.8911

All results from a given calculation for Si₂H₂ (disilyne)

using model chemistry: B2PLYP/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	-579.808380
Energy at 298.15K
HF Energy	-579.741745
Nuclear repulsion energy	63.948408

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	2204	2204	0.00	454.13	0.40	0.58
2	A_g	632	632	0.00	35.62	0.75	0.86
3	A_g	572	572	0.00	40.57	0.30	0.46
4	A_u	415	415	9.03	0.00	0.75	0.86
5	B_u	2211	2211	143.86	0.00	0.26	0.00
6	B_u	311	311	33.63	0.00	0.00	0.00

Atom	x (Å)	y (Å)
Si1	0.000	1.053
Si2	0.000	-1.053
H3	1.225	1.899
H4	-1.225	-1.899

	Si1	Si2	H3	H4
Si1		2.1064	1.4884	3.1959
Si2	2.1064		3.1959	1.4884
H3	1.4884	3.1959		4.5190
H4	3.1959	1.4884	4.5190

	hartrees
Energy at 0K	-579.830114
Energy at 298.15K
HF Energy	-579.772429
Nuclear repulsion energy	64.746049

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	8.21	93.85	0.08	0.14
2	A₁	998	998	63.69	29.99	0.45	0.62
3	A₁	527	527	0.84	62.82	0.40	0.58
4	A₂	1071	1071	0.00	4.37	0.75	0.86
5	B₁	1525	1525	21.30	45.31	0.75	0.86
6	B₂	1168	1168	405.57	2.64	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		2.2140	1.6807	1.6807
Si2	2.2140		1.6807	1.6807
H3	1.6807	1.6807		1.9822
H4	1.6807	1.6807	1.9822

	hartrees
Energy at 0K	-579.816922
Energy at 298.15K
HF Energy	-579.755108
Nuclear repulsion energy	65.005928

Number	Element	Mulliken
1	Si	-0.049
2	Si	-0.049
3	H	0.049
4	H	0.049

<r²>	56.294
(<r²>)^1/2	7.503

Number	Element	Mulliken
1	Si	0.027
2	Si	0.027
3	H	-0.027
4	H	-0.027

	x	y	z
x	6.676	0.286	0.000
y	0.286	15.211	0.000
z	0.000	0.000	5.120

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'	2202	2202	101.36	328.02	0.39	0.56
2	A'	1647	1647	84.62	103.73	0.26	0.41
3	A'	1061	1061	149.15	8.49	0.59	0.74
4	A'	607	607	18.84	52.54	0.35	0.52
5	A'	458	458	5.01	6.36	0.23	0.37
6	A"	87	87	37.51	2.95	0.75	0.86

Atom	x (Å)	y (Å)
Si1	0.060	-1.144
Si2	0.060	0.975
H3	-1.251	-0.003
H4	-0.438	2.376

	Si1	Si2	H3	H4
Si1		2.1193	1.7386	3.5554
Si2	2.1193		1.6363	1.4871
H3	1.7386	1.6363		2.5144
H4	3.5554	1.4871	2.5144

All results from a given calculation for Si2H2 (disilyne)

using model chemistry: B2PLYP/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)