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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	-579.058613
Energy at 298.15K
HF Energy	-578.862834
Nuclear repulsion energy	66.649240

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	2416	2290	0.00	311.25	0.31	0.47
2	Σ_g	734	696	0.00	53.49	0.23	0.37
3	Σ_u	2413	2288	0.65	0.00	0.00	0.00
4	Π_g	596i	565i	0.00	31.91	0.75	0.86
4	Π_g	596i	565i	0.00	31.91	0.75	0.86
5	Π_u	421	399	1.89	0.00	0.00	0.00
5	Π_u	421	399	1.89	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	2.452
H4	0.000	0.000	-2.452

	Si1	Si2	H3	H4
Si1		1.9921	1.4558	3.4479
Si2	1.9921		3.4479	1.4558
H3	1.4558	3.4479		4.9037
H4	3.4479	1.4558	4.9037

All results from a given calculation for Si₂H₂ (disilyne)

using model chemistry: MP2/TZVP

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	-579.090501
Energy at 298.15K
HF Energy	-578.889167
Nuclear repulsion energy	63.886958

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	2261	2143	0.00	512.08	0.26	0.41
2	A_g	633	600	0.00	714.04	0.32	0.48
3	A_g	592	562	0.00	3192.89	0.40	0.57
4	A_u	964	913	677.66	0.00	0.00	0.00
5	B_u	2269	2151	122.60	0.00	0.30	0.47
6	B_u	481	456	36.18	0.00	0.34	0.51

Atom	x (Å)	y (Å)
Si1	0.000	1.055
Si2	0.000	-1.055
H3	1.214	1.910
H4	-1.214	-1.910

	Si1	Si2	H3	H4
Si1		2.1096	1.4846	3.2034
Si2	2.1096		3.2034	1.4846
H3	1.4846	3.2034		4.5257
H4	3.2034	1.4846	4.5257

	hartrees
Energy at 0K	-579.118545
Energy at 298.15K
HF Energy	-578.929979
Nuclear repulsion energy	64.636804

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	1684	1596	3.37	98.21	0.07	0.12
2	A₁	946	896	47.68	20.80	0.38	0.55
3	A₁	527	500	1.24	55.10	0.38	0.55
4	A₂	1227	1163	0.00	4.88	0.75	0.86
5	B₁	1599	1516	11.59	37.55	0.75	0.86
6	B₂	1278	1212	453.46	1.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.112	-0.051
Si2	0.000	-1.112	-0.051
H3	0.987	0.000	0.708
H4	-0.987	0.000	0.708

	Si1	Si2	H3	H4
Si1		2.2249	1.6693	1.6693
Si2	2.2249		1.6693	1.6693
H3	1.6693	1.6693		1.9733
H4	1.6693	1.6693	1.9733

	hartrees
Energy at 0K	-579.102921
Energy at 298.15K
HF Energy	-578.907673
Nuclear repulsion energy	64.751633

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'	2260	2142	99.00	347.56	0.39	0.56
2	A'	1708	1619	69.48	105.52	0.24	0.39
3	A'	1216	1153	229.05	6.37	0.65	0.79
4	A'	615	583	15.89	26.61	0.39	0.57
5	A'	482	457	5.76	4.56	0.30	0.47
6	A"	254	240	23.73	0.12	0.75	0.86

	Si1	Si2	H3	H4
Si1		2.1336	1.7141	3.5567
Si2	2.1336		1.6350	1.4838
H3	1.7141	1.6350		2.5013
H4	3.5567	1.4838	2.5013

Atom	x (Å)	y (Å)
Si1	0.061	-1.151
Si2	0.061	0.983
H3	-1.229	-0.022
H4	-0.480	2.365

All results from a given calculation for Si2H2 (disilyne)

using model chemistry: MP2/TZVP

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)