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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-165.015669
Energy at 298.15K
HF Energy	-164.743183
Nuclear repulsion energy	48.570286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3796	3648	18.02
2	A₁	815	784	25.60
3	A₁	496	476	246.98
4	A₁	262	252	2.27
5	A₂	198i	190i	0.00
6	B₁	288	277	113.20
7	B₂	3794	3646	136.36
8	B₂	1699	1633	255.05
9	B₂	320	308	394.20

Atom	y (Å)	z (Å)
Be1	0.000	0.043
O2	1.429	0.060
O3	-1.429	0.060
H4	2.175	-0.563
H5	-2.175	-0.563

	Be1	O2	O3	H4	H5
Be1		1.4294	1.4294	2.2579	2.2579
O2	1.4294		2.8586	0.9712	3.6577
O3	1.4294	2.8586		3.6577	0.9712
H4	2.2579	0.9712	3.6577		4.3503
H5	2.2579	3.6577	0.9712	4.3503

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

using model chemistry: QCISD/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	-165.016026
Energy at 298.15K	-165.017300
HF Energy	-164.742873
Nuclear repulsion energy	48.476336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3618	13.00
2	A	809	778	19.19
3	A	497	478	196.84
4	A	265	255	53.84
5	A	243	234	40.00
6	B	3764	3618	115.53
7	B	1689	1623	247.69
8	B	444	427	464.63
9	B	258	248	132.58

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.058
O2	0.000	1.434	-0.050
O3	0.000	-1.434	-0.050
H4	0.389	2.127	0.513
H5	-0.389	-2.127	0.513

	Be1	O2	O3	H4	H5
Be1		1.4339	1.4339	2.2362	2.2362
O2	1.4339		2.8678	0.9735	3.6256
O3	1.4339	2.8678		3.6256	0.9735
H4	2.2362	0.9735	3.6256		4.3238
H5	2.2362	3.6256	0.9735	4.3238

	hartrees
Energy at 0K	-165.013006
Energy at 298.15K
HF Energy	-164.743949
Nuclear repulsion energy	49.085287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3926	3774	0.00
2	Σ_g	840	807	0.00
3	Σ_u	3924	3771	338.33
4	Σ_u	1767	1698	353.59
5	Π_g	277i	266i	0.00
5	Π_g	277i	266i	0.00
6	Π_u	277	266	15.18
6	Π_u	277	266	15.18
7	Π_u	342i	329i	537.96
7	Π_u	342i	329i	537.96

	Be1	O2	O3	H4	H5
Be1		1.4059	1.4059	2.3673	2.3673
O2	1.4059		2.8118	0.9614	3.7732
O3	1.4059	2.8118		3.7732	0.9614
H4	2.3673	0.9614	3.7732		4.7346
H5	2.3673	3.7732	0.9614	4.7346

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	139.511		Be1	O3	H5	139.511
O2	Be1	O3	178.679

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	135.656		Be1	O3	H5	135.656
O2	Be1	O3	179.293

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: QCISD/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)