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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	-166.431700
Energy at 298.15K
HF Energy	-166.431700
Nuclear repulsion energy	48.878870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3950	3779	49.09
2	A₁	739	707	6.39
3	A₁	587	561	177.68
4	A₁	273	261	5.97
5	A₂	231i	221i	0.00
6	B₁	330	315	65.77
7	B₂	3948	3777	125.17
8	B₂	1545	1479	345.44
9	B₂	454	434	332.67

Atom	y (Å)	z (Å)
Be1	0.000	0.014
O2	1.428	0.079
O3	-1.428	0.079
H4	2.040	-0.658
H5	-2.040	-0.658

	Be1	O2	O3	H4	H5
Be1		1.4295	1.4295	2.1479	2.1479
O2	1.4295		2.8560	0.9578	3.5455
O3	1.4295	2.8560		3.5455	0.9578
H4	2.1479	0.9578	3.5455		4.0802
H5	2.1479	3.5455	0.9578	4.0802

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

using model chemistry: B3PW91/6-31G*

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	-166.432699
Energy at 298.15K	-166.434141
HF Energy	-166.432699
Nuclear repulsion energy	48.853371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3925	3755	26.42
2	A	734	702	2.03
3	A	584	559	96.84
4	A	288	275	46.47
5	A	233	223	113.20
6	B	3923	3753	129.77
7	B	1542	1475	336.24
8	B	575	550	371.21
9	B	285	273	89.63

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.023
O2	0.000	1.431	-0.056
O3	0.000	-1.431	-0.056
H4	0.560	1.982	0.495
H5	-0.560	-1.982	0.495

	Be1	O2	O3	H4	H5
Be1		1.4316	1.4316	2.1233	2.1233
O2	1.4316		2.8624	0.9594	3.5021
O3	1.4316	2.8624		3.5021	0.9594
H4	2.1233	0.9594	3.5021		4.1182
H5	2.1233	3.5021	0.9594	4.1182

	hartrees
Energy at 0K	-166.425812
Energy at 298.15K
HF Energy	-166.425812
Nuclear repulsion energy	49.481879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4143	3964	0.00
2	Σ_g	793	759	0.00
3	Σ_u	4138	3959	427.57
4	Σ_u	1655	1584	511.20
5	Π_g	357i	342i	0.00
5	Π_g	357i	342i	0.00
6	Π_u	335	320	10.80
6	Π_u	335	320	10.80
7	Π_u	375i	358i	366.90
7	Π_u	375i	358i	366.90

	Be1	O2	O3	H4	H5
Be1		1.3979	1.3979	2.3431	2.3431
O2	1.3979		2.7957	0.9453	3.7410
O3	1.3979	2.7957		3.7410	0.9453
H4	2.3431	0.9453	3.7410		4.6863
H5	2.3431	3.7410	0.9453	4.6863

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.122		Be1	O3	H5	127.122
O2	Be1	O3	174.803

Number	Element	Mulliken
1	Be	0.358
2	O	-0.592
3	O	-0.592
4	H	0.413
5	H	0.413

	x	y	z	Total
	0.000	0.000	-2.675	2.675
CHELPG
AIM
ESP

<r²>	51.220
(<r²>)^1/2	7.157

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

using model chemistry: B3PW91/6-31G*

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)