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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	-579.998283
Energy at 298.15K
HF Energy	-579.998283
Nuclear repulsion energy	66.436104

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	2280	2268	0.00	347.44	0.33	0.49
2	Σ_g	726	722	0.00	115.26	0.13	0.24
3	Σ_u	2278	2266	0.05	0.00	0.00	0.00
4	Π_g	642i	639i	0.00	57.17	0.75	0.86
4	Π_g	642i	639i	0.00	57.17	0.75	0.86
5	Π_u	388	385	6.12	0.00	0.00	0.00
5	Π_u	388	385	6.12	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.997
Si2	0.000	0.000	-0.997
H3	0.000	0.000	2.470
H4	0.000	0.000	-2.470

	Si1	Si2	H3	H4
Si1		1.9948	1.4725	3.4674
Si2	1.9948		3.4674	1.4725
H3	1.4725	3.4674		4.9399
H4	3.4674	1.4725	4.9399

All results from a given calculation for Si₂H₂ (disilyne)

using model chemistry: BLYP/6-31+G**

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	-580.036833
Energy at 298.15K
HF Energy	-580.036833
Nuclear repulsion energy	63.098816

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	2096	2085	0.00	457.22	0.49	0.66
2	A_g	619	616	0.00	43.59	0.61	0.76
3	A_g	541	538	0.00	82.39	0.09	0.17
4	A_u	221	219	63.42	0.00	0.00	0.00
5	B_u	2102	2091	173.66	0.00	0.00	0.00
6	B_u	233	232	31.91	0.00	0.00	0.00

Atom	x (Å)	y (Å)
Si1	0.000	1.068
Si2	0.000	-1.068
H3	1.254	1.906
H4	-1.254	-1.906

	Si1	Si2	H3	H4
Si1		2.1355	1.5085	3.2274
Si2	2.1355		3.2274	1.5085
H3	1.5085	3.2274		4.5632
H4	3.2274	1.5085	4.5632

	hartrees
Energy at 0K	-580.061334
Energy at 298.15K
HF Energy	-580.061334
Nuclear repulsion energy	63.805007

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	1564	1556	10.23	81.44	0.05	0.10
2	A₁	924	919	41.64	1.72	0.15	0.26
3	A₁	488	485	0.87	59.15	0.34	0.50
4	A₂	1021	1016	0.00	7.12	0.75	0.86
5	B₁	1481	1473	19.41	10.80	0.75	0.86
6	B₂	1101	1095	345.41	1.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.125	-0.052
Si2	0.000	-1.125	-0.052
H3	0.999	0.000	0.735
H4	-0.999	0.000	0.735

	Si1	Si2	H3	H4
Si1		2.2505	1.6979	1.6979
Si2	2.2505		1.6979	1.6979
H3	1.6979	1.6979		1.9971
H4	1.6979	1.6979	1.9971

	hartrees
Energy at 0K	-580.047383
Energy at 298.15K
HF Energy	-580.047383
Nuclear repulsion energy	64.165957

Number	Element	Mulliken
1	Si	-0.014
2	Si	-0.014
3	H	0.014
4	H	0.014

<r²>	57.126
(<r²>)^1/2	7.558

Number	Element	Mulliken
1	Si	0.041
2	Si	0.041
3	H	-0.041
4	H	-0.041

	x	y	z
x	7.074	0.213	0.000
y	0.213	16.182	0.000
z	0.000	0.000	8.344

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'	2094	2083	116.45	344.02	0.42	0.59
2	A'	1583	1575	91.67	91.45	0.12	0.22
3	A'	1003	998	118.15	6.00	0.44	0.61
4	A'	582	579	14.68	67.89	0.23	0.37
5	A'	441	439	5.18	5.88	0.15	0.26
6	A"	94	93	50.70	6.16	0.75	0.86

Atom	x (Å)	y (Å)
Si1	0.062	-1.159
Si2	0.062	0.989
H3	-1.258	-0.012
H4	-0.474	2.397

	Si1	Si2	H3	H4
Si1		2.1486	1.7491	3.5969
Si2	2.1486		1.6570	1.5067
H3	1.7491	1.6570		2.5340
H4	3.5969	1.5067	2.5340

All results from a given calculation for Si2H2 (disilyne)

using model chemistry: BLYP/6-31+G**

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)