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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	-579.787796
Energy at 298.15K
HF Energy	-579.787796
Nuclear repulsion energy	66.883719

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	2337	2247	0.00	320.18	0.30	0.46
2	Σ_g	772	743	0.00	164.11	0.08	0.14
3	Σ_u	2332	2243	2.78	0.00	0.00	0.00
4	Π_g	575i	553i	0.00	17.57	0.75	0.86
4	Π_g	575i	553i	0.00	17.57	0.75	0.86
5	Π_u	441	424	6.74	0.00	0.00	0.00
5	Π_u	441	424	6.74	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.989
Si2	0.000	0.000	-0.989
H3	0.000	0.000	2.461
H4	0.000	0.000	-2.461

	Si1	Si2	H3	H4
Si1		1.9787	1.4721	3.4508
Si2	1.9787		3.4508	1.4721
H3	1.4721	3.4508		4.9229
H4	3.4508	1.4721	4.9229

All results from a given calculation for Si₂H₂ (disilyne)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-579.817242
Energy at 298.15K
HF Energy	-579.817242
Nuclear repulsion energy	63.967543

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	2171	2088	0.00	416.69	0.44	0.61
2	A_g	618	594	0.00	63.93	0.21	0.34
3	A_g	567	545	0.00	62.81	0.06	0.12
4	A_u	218	210	57.15	0.00	0.00	0.00
5	B_u	2176	2093	98.85	0.00	0.44	0.00
6	B_u	190	183	55.30	0.00	0.00	0.00

Atom	x (Å)	y (Å)
Si1	0.000	1.050
Si2	0.000	-1.050
H3	1.216	1.935
H4	-1.216	-1.935

	Si1	Si2	H3	H4
Si1		2.0994	1.5042	3.2231
Si2	2.0994		3.2231	1.5042
H3	1.5042	3.2231		4.5711
H4	3.2231	1.5042	4.5711

	hartrees
Energy at 0K	-579.853121
Energy at 298.15K
HF Energy	-579.853121
Nuclear repulsion energy	64.361588

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	1615	1553	1.79	88.47	0.03	0.05
2	A₁	921	886	24.37	2.09	0.10	0.17
3	A₁	533	513	0.22	72.14	0.18	0.30
4	A₂	1098	1056	0.00	9.74	0.75	0.86
5	B₁	1552	1492	5.57	10.37	0.75	0.86
6	B₂	1162	1118	375.10	1.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.112	-0.053
Si2	0.000	-1.112	-0.053
H3	1.000	0.000	0.746
H4	-1.000	0.000	0.746

	Si1	Si2	H3	H4
Si1		2.2246	1.6960	1.6960
Si2	2.2246		1.6960	1.6960
H3	1.6960	1.6960		2.0005
H4	1.6960	1.6960	2.0005

	hartrees
Energy at 0K	-579.835582
Energy at 298.15K
HF Energy	-579.835582
Nuclear repulsion energy	64.834718

Number	Element	Mulliken
1	Si	-0.293
2	Si	-0.293
3	H	0.293
4	H	0.293

<r²>	56.349
(<r²>)^1/2	7.507

Number	Element	Mulliken
1	Si	-0.115
2	Si	-0.115
3	H	0.115
4	H	0.115

	x	y	z
x	9.198	0.172	0.000
y	0.172	16.340	0.000
z	0.000	0.000	10.295

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'	2171	2087	79.23	336.20	0.36	0.53
2	A'	1651	1588	44.59	77.79	0.08	0.15
3	A'	1072	1031	122.26	4.91	0.47	0.64
4	A'	630	605	19.03	96.73	0.10	0.18
5	A'	464	446	4.23	2.87	0.25	0.40
6	A"	181	174	40.42	3.16	0.75	0.86

Atom	x (Å)	y (Å)
Si1	0.060	-1.146
Si2	0.060	0.975
H3	-1.267	-0.014
H4	-0.420	2.399

	Si1	Si2	H3	H4
Si1		2.1209	1.7440	3.5775
Si2	2.1209		1.6552	1.5030
H3	1.7440	1.6552		2.5577
H4	3.5775	1.5030	2.5577

All results from a given calculation for Si2H2 (disilyne)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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)