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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-166.082657
Energy at 298.15K
HF Energy	-165.663262
Nuclear repulsion energy	48.827483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4145	3857	62.00
2	A₁	749	697	6.26
3	A₁	539	501	281.05
4	A₁	302	281	0.08
5	A₂	205i	191i	0.00
6	B₁	414	385	114.05
7	B₂	4143	3855	189.98
8	B₂	1549	1442	482.42
9	B₂	370	345	291.57

Atom	y (Å)	z (Å)
Be1	0.000	0.013
O2	1.429	0.068
O3	-1.429	0.068
H4	2.129	-0.573
H5	-2.129	-0.573

	Be1	O2	O3	H4	H5
Be1		1.4303	1.4303	2.2082	2.2082
O2	1.4303		2.8583	0.9496	3.6156
O3	1.4303	2.8583		3.6156	0.9496
H4	2.2082	0.9496	3.6156		4.2581
H5	2.2082	3.6156	0.9496	4.2581

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

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	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	-166.083431
Energy at 298.15K	-166.084860
HF Energy	-165.663853
Nuclear repulsion energy	48.789869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4126	3840	24.47
2	A	744	692	1.33
3	A	522	486	152.00
4	A	353	328	30.59
5	A	178	165	206.81
6	B	4125	3838	208.15
7	B	1546	1438	471.21
8	B	530	493	390.54
9	B	323	301	130.21

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.013
O2	0.000	1.432	-0.043
O3	0.000	-1.432	-0.043
H4	0.561	2.080	0.369
H5	-0.561	-2.080	0.369

	Be1	O2	O3	H4	H5
Be1		1.4326	1.4326	2.1883	2.1883
O2	1.4326		2.8646	0.9508	3.5810
O3	1.4326	2.8646		3.5810	0.9508
H4	2.1883	0.9508	3.5810		4.3094
H5	2.1883	3.5810	0.9508	4.3094

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	135.245		Be1	O3	H5	135.245
O2	Be1	O3	175.532

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.268		Be1	O3	H5	132.268
O2	Be1	O3	177.630

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

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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