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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-164.991364
Energy at 298.15K
HF Energy	-164.743985
Nuclear repulsion energy	48.803145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3905	3633	26.74
2	A₁	829	772	24.78
3	A₁	489	455	297.89
4	A₁	264	245	5.72
5	A₂	155i	145i	0.00
6	B₁	308	287	151.76
7	B₂	3901	3630	152.81
8	B₂	1727	1607	306.45
9	B₂	313	292	370.40

Atom	y (Å)	z (Å)
Be1	0.000	0.049
O2	1.422	0.055
O3	-1.422	0.055
H4	2.185	-0.536
H5	-2.185	-0.536

	Be1	O2	O3	H4	H5
Be1		1.4224	1.4224	2.2617	2.2617
O2	1.4224		2.8449	0.9643	3.6553
O3	1.4224	2.8449		3.6553	0.9643
H4	2.2617	0.9643	3.6553		4.3696
H5	2.2617	3.6553	0.9643	4.3696

All results from a given calculation for Be(OH)₂ (Beryllium hydroxide)

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

	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	-164.991539
Energy at 298.15K
HF Energy	-164.743878
Nuclear repulsion energy	48.751438

	hartrees
Energy at 0K	-164.989338
Energy at 298.15K
HF Energy	-164.744383
Nuclear repulsion energy	49.254767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4015	3736	0.00
2	Σ_g	850	791	0.00
3	Σ_u	4011	3732	341.72
4	Σ_u	1784	1660	400.92
5	Π_g	251i	234i	0.00
5	Π_g	251i	234i	0.00
6	Π_u	294	273	32.41
6	Π_u	294	273	32.41
7	Π_u	314i	293i	564.96
7	Π_u	314i	293i	564.96

	Be1	O2	O3	H4	H5
Be1		1.4018	1.4018	2.3579	2.3579
O2	1.4018		2.8037	0.9561	3.7597
O3	1.4018	2.8037		3.7597	0.9561
H4	2.3579	0.9561	3.7597		4.7158
H5	2.3579	3.7597	0.9561	4.7158

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	142.001		Be1	O3	H5	142.001
O2	Be1	O3	179.528

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

All results from a given calculation for Be(OH)2 (Beryllium hydroxide)

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

All results from a given calculation for Be(OH)₂ (Beryllium hydroxide)