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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	-166.204873
Energy at 298.15K
HF Energy	-165.705675
Nuclear repulsion energy	48.847240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4078	3864	42.73
2	A₁	750	711	5.37
3	A₁	563	533	277.14
4	A₁	336	318	2.46
5	A₂	246i	233i	0.00
6	B₁	390	370	73.44
7	B₂	4076	3862	188.57
8	B₂	1587	1503	454.28
9	B₂	434	411	304.91

Atom	y (Å)	z (Å)
Be1	0.000	-0.004
O2	1.428	0.072
O3	-1.428	0.072
H4	2.133	-0.565
H5	-2.133	-0.565

	Be1	O2	O3	H4	H5
Be1		1.4298	1.4298	2.2052	2.2052
O2	1.4298		2.8556	0.9496	3.6170
O3	1.4298	2.8556		3.6170	0.9496
H4	2.2052	0.9496	3.6170		4.2657
H5	2.2052	3.6170	0.9496	4.2657

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

using model chemistry: CCSD=FULL/TZVP

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	-166.205894
Energy at 298.15K	-166.207506
HF Energy	-165.706321
Nuclear repulsion energy	48.814629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4059	3846	19.42
2	A	745	706	1.19
3	A	566	537	142.93
4	A	360	341	33.78
5	A	236	224	186.15
6	B	4058	3845	188.64
7	B	1585	1501	441.94
8	B	561	532	417.45
9	B	347	329	87.52

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.001
O2	0.000	1.431	-0.049
O3	0.000	-1.431	-0.049
H4	0.536	2.080	0.394
H5	-0.536	-2.080	0.394

	Be1	O2	O3	H4	H5
Be1		1.4320	1.4320	2.1838	2.1838
O2	1.4320		2.8624	0.9508	3.5793
O3	1.4320	2.8624		3.5793	0.9508
H4	2.1838	0.9508	3.5793		4.2957
H5	2.1838	3.5793	0.9508	4.2957

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	134.900		Be1	O3	H5	134.900
O2	Be1	O3	173.916

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	131.782		Be1	O3	H5	131.782
O2	Be1	O3	176.129

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

using model chemistry: CCSD=FULL/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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