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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

	hartrees
Energy at 0K	-579.779393
Energy at 298.15K
HF Energy	-579.705216
Nuclear repulsion energy	66.585222

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	2355	2256	0.00	311.29	0.31	0.47
2	Σ_g	744	713	0.00	71.93	0.23	0.38
3	Σ_u	2352	2254	1.36	0.00	0.30	0.00
4	Π_g	623i	597i	0.00	34.68	0.75	0.86
4	Π_g	623i	597i	0.00	34.68	0.75	0.86
5	Π_u	416	399	2.78	0.00	0.00	0.00
5	Π_u	416	399	2.78	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.996
Si2	0.000	0.000	-0.996
H3	0.000	0.000	2.462
H4	0.000	0.000	-2.462

	Si1	Si2	H3	H4
Si1		1.9911	1.4666	3.4578
Si2	1.9911		3.4578	1.4666
H3	1.4666	3.4578		4.9244
H4	3.4578	1.4666	4.9244

All results from a given calculation for Si₂H₂ (disilyne)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

Conformer 1 (D*H)

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-579.813455
Energy at 298.15K
HF Energy	-579.736613
Nuclear repulsion energy	63.544495

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	2195	2103	0.00	431.66	0.37	0.54
2	A_g	624	598	0.00	38.57	0.74	0.85
3	A_g	570	546	0.00	36.83	0.25	0.40
4	A_u	408	391	8.64	0.00	0.00	0.00
5	B_u	2201	2109	119.16	0.00	0.00	0.00
6	B_u	291	279	37.32	0.00	0.00	0.00

Atom	x (Å)	y (Å)
Si1	0.000	1.060
Si2	0.000	-1.060
H3	1.224	1.923
H4	-1.224	-1.923

	Si1	Si2	H3	H4
Si1		2.1191	1.4983	3.2243
Si2	2.1191		3.2243	1.4983
H3	1.4983	3.2243		4.5598
H4	3.2243	1.4983	4.5598

	hartrees
Energy at 0K	-579.841233
Energy at 298.15K
HF Energy	-579.772313
Nuclear repulsion energy	64.145481

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	1619	1551	5.68	81.47	0.07	0.13
2	A₁	931	892	35.82	17.02	0.43	0.60
3	A₁	515	494	0.79	59.84	0.36	0.53
4	A₂	1094	1048	0.00	3.28	0.75	0.86
5	B₁	1540	1475	19.85	40.09	0.75	0.86
6	B₂	1171	1122	394.14	2.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.119	-0.052
Si2	0.000	-1.119	-0.052
H3	0.998	0.000	0.729
H4	-0.998	0.000	0.729

	Si1	Si2	H3	H4
Si1		2.2377	1.6905	1.6905
Si2	2.2377		1.6905	1.6905
H3	1.6905	1.6905		1.9966
H4	1.6905	1.6905	1.9966

Number	Element	Mulliken
1	Si	-0.026
2	Si	-0.026
3	H	0.026
4	H	0.026

<r²>	56.653
(<r²>)^1/2	7.527

Number	Element	Mulliken
1	Si	0.024
2	Si	0.024
3	H	-0.024
4	H	-0.024

	x	y	z
x	6.488	0.448	0.000
y	0.448	14.806	0.000
z	0.000	0.000	5.638

All results from a given calculation for Si2H2 (disilyne)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2H)

Conformer 3 (C2V)

All results from a given calculation for Si₂H₂ (disilyne)