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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	-579.028342
Energy at 298.15K
HF Energy	-578.825443
Nuclear repulsion energy	66.793676

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	2432	2273	0.00	279.06	0.35	0.52
2	Σ_g	735	687	0.00	44.52	0.19	0.32
3	Σ_u	2429	2269	0.61	0.00	0.00	0.00
4	Π_g	600i	561i	0.00	52.43	0.75	0.86
4	Π_g	600i	561i	0.00	52.43	0.75	0.86
5	Π_u	414	387	1.98	0.00	0.00	0.00
5	Π_u	414	387	1.98	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.994
Si2	0.000	0.000	-0.994
H3	0.000	0.000	2.447
H4	0.000	0.000	-2.447

	Si1	Si2	H3	H4
Si1		1.9875	1.4534	3.4410
Si2	1.9875		3.4410	1.4534
H3	1.4534	3.4410		4.8944
H4	3.4410	1.4534	4.8944

All results from a given calculation for Si₂H₂ (disilyne)

using model chemistry: MP2=FULL/6-31G**

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	-579.061932
Energy at 298.15K
HF Energy	-578.852574
Nuclear repulsion energy	64.091666

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	2296	2145	0.00	437.85	0.27	0.42
2	A_g	637	595	0.00	1846.38	0.33	0.50
3	A_g	607	567	0.00	4029.73	0.39	0.56
4	A_u	979	914	850.91	0.00	0.00	0.00
5	B_u	2304	2152	156.57	0.00	0.00	0.00
6	B_u	498	465	37.64	0.00	0.00	0.00

Atom	x (Å)	y (Å)
Si1	0.000	1.052
Si2	0.000	-1.052
H3	1.222	1.887
H4	-1.222	-1.887

	Si1	Si2	H3	H4
Si1		2.1034	1.4805	3.1828
Si2	2.1034		3.1828	1.4805
H3	1.4805	3.1828		4.4967
H4	3.1828	1.4805	4.4967

	hartrees
Energy at 0K	-579.087553
Energy at 298.15K
HF Energy	-578.890676
Nuclear repulsion energy	65.216823

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	1745	1631	4.59	59.54	0.07	0.13
2	A₁	985	921	49.61	2.46	0.36	0.53
3	A₁	543	507	1.78	52.63	0.35	0.52
4	A₂	1262	1179	0.00	5.29	0.75	0.86
5	B₁	1654	1546	21.63	17.10	0.75	0.86
6	B₂	1314	1228	443.49	2.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.102	-0.050
Si2	0.000	-1.102	-0.050
H3	0.979	0.000	0.702
H4	-0.979	0.000	0.702

	Si1	Si2	H3	H4
Si1		2.2049	1.6549	1.6549
Si2	2.2049		1.6549	1.6549
H3	1.6549	1.6549		1.9575
H4	1.6549	1.6549	1.9575

	hartrees
Energy at 0K	-579.072192
Energy at 298.15K
HF Energy	-578.869467
Nuclear repulsion energy	65.134571

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'	2289	2139	114.07	278.30	0.41	0.58
2	A'	1760	1645	93.45	82.91	0.23	0.38
3	A'	1240	1159	242.75	4.43	0.68	0.81
4	A'	620	579	15.24	20.88	0.37	0.54
5	A'	482	450	6.12	1.09	0.15	0.26
6	A"	230	215	32.74	2.58	0.75	0.86

	Si1	Si2	H3	H4
Si1		2.1207	1.7033	3.5389
Si2	2.1207		1.6231	1.4795
H3	1.7033	1.6231		2.4855
H4	3.5389	1.4795	2.4855

Atom	x (Å)	y (Å)
Si1	0.061	-1.144
Si2	0.061	0.977
H3	-1.220	-0.020
H4	-0.482	2.353

All results from a given calculation for Si2H2 (disilyne)

using model chemistry: MP2=FULL/6-31G**

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)