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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	-572.958761
Energy at 298.15K
HF Energy	-572.910410
Nuclear repulsion energy	70.453184

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	2745	2745	0.00	225.01	0.29	0.45
2	Σ_g	918	918	0.00	19.58	0.26	0.41
3	Σ_u	2738	2738	16.09	0.00	0.00	0.00
4	Π_g	744i	744i	0.00	2.98	0.75	0.86
4	Π_g	744i	744i	0.00	2.98	0.75	0.86
5	Π_u	483	483	13.93	0.00	0.00	0.00
5	Π_u	483	483	13.93	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.935
Si2	0.000	0.000	-0.935
H3	0.000	0.000	2.361
H4	0.000	0.000	-2.361

	Si1	Si2	H3	H4
Si1		1.8705	1.4253	3.2958
Si2	1.8705		3.2958	1.4253
H3	1.4253	3.2958		4.7211
H4	3.2958	1.4253	4.7211

All results from a given calculation for Si₂H₂ (disilyne)

using model chemistry: B2PLYP/STO-3G

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	-573.013494
Energy at 298.15K
HF Energy	-572.965212
Nuclear repulsion energy	66.864432

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	2612	2612	0.00	238.98	0.29	0.45
2	A_g	770	770	0.00	13.14	0.71	0.83
3	A_g	714	714	0.00	14.99	0.47	0.64
4	A_u	558	558	2.48	0.00	0.00	0.00
5	B_u	2619	2619	66.98	0.00	0.00	0.00
6	B_u	440	440	11.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
Si1	0.000	1.003
Si2	0.000	-1.003
H3	1.227	1.786
H4	-1.227	-1.786

	Si1	Si2	H3	H4
Si1		2.0060	1.4559	3.0473
Si2	2.0060		3.0473	1.4559
H3	1.4559	3.0473		4.3345
H4	3.0473	1.4559	4.3345

	hartrees
Energy at 0K	-573.026727
Energy at 298.15K
HF Energy	-572.995530
Nuclear repulsion energy	66.423210

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	1949	1949	6.90	41.43	0.14	0.25
2	A₁	1326	1326	54.18	11.99	0.52	0.69
3	A₁	699	699	0.00	21.56	0.36	0.53
4	A₂	920	920	0.00	3.11	0.75	0.86
5	B₁	1911	1911	39.76	34.16	0.75	0.86
6	B₂	1085	1085	559.58	5.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	1.070	-0.056
Si2	0.000	-1.070	-0.056
H3	0.976	0.000	0.784
H4	-0.976	0.000	0.784

	Si1	Si2	H3	H4
Si1		2.1407	1.6742	1.6742
Si2	2.1407		1.6742	1.6742
H3	1.6742	1.6742		1.9516
H4	1.6742	1.6742	1.9516

	hartrees
Energy at 0K	-573.011046
Energy at 298.15K
HF Energy	-572.971081
Nuclear repulsion energy	67.556282

Number	Element	Mulliken
1	Si	0.080
2	Si	0.080
3	H	-0.080
4	H	-0.080

<r²>	49.399
(<r²>)^1/2	7.028

Number	Element	Mulliken
1	Si	0.136
2	Si	0.136
3	H	-0.136
4	H	-0.136

	x	y	z
x	2.407	0.354	0.000
y	0.354	7.215	0.000
z	0.000	0.000	1.422

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'	2616	2616	35.36	172.64	0.32	0.49
2	A'	2077	2077	55.34	48.83	0.26	0.41
3	A'	992	992	151.82	11.32	0.74	0.85
4	A'	749	749	30.98	16.51	0.27	0.42
5	A'	475	475	27.55	0.36	0.27	0.42
6	A"	92	92	15.26	1.53	0.75	0.86

Atom	x (Å)	y (Å)
Si1	0.057	-1.098
Si2	0.057	0.926
H3	-1.280	0.082
H4	-0.310	2.329

	Si1	Si2	H3	H4
Si1		2.0241	1.7833	3.4472
Si2	2.0241		1.5804	1.4507
H3	1.7833	1.5804		2.4474
H4	3.4472	1.4507	2.4474

All results from a given calculation for Si2H2 (disilyne)

using model chemistry: B2PLYP/STO-3G

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)