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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	-166.206330
Energy at 298.15K
HF Energy	-165.723355
Nuclear repulsion energy	49.114744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4175	4175	63.70
2	A₁	757	757	7.01
3	A₁	601	601	195.53
4	A₁	300	300	13.45
5	A₂	198i	198i	0.00
6	B₁	354	354	82.35
7	B₂	4172	4172	180.11
8	B₂	1559	1559	436.79
9	B₂	487	487	283.04

Atom	y (Å)	z (Å)
Be1	0.000	0.002
O2	1.424	0.075
O3	-1.424	0.075
H4	2.075	-0.604
H5	-2.075	-0.604

	Be1	O2	O3	H4	H5
Be1		1.4255	1.4255	2.1613	2.1613
O2	1.4255		2.8472	0.9409	3.5636
O3	1.4255	2.8472		3.5636	0.9409
H4	2.1613	0.9409	3.5636		4.1493
H5	2.1613	3.5636	0.9409	4.1493

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

using model chemistry: CID/Def2TZVPP

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	-166.207062
Energy at 298.15K	-166.208548
HF Energy	-165.724043
Nuclear repulsion energy	49.102792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4163	4163	28.84
2	A	753	753	1.79
3	A	588	588	101.03
4	A	322	322	47.18
5	A	189	189	145.75
6	B	4160	4160	202.12
7	B	1559	1559	428.87
8	B	582	582	361.94
9	B	312	312	82.12

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.002
O2	0.000	1.426	-0.051
O3	0.000	-1.426	-0.051
H4	0.550	2.032	0.413
H5	-0.550	-2.032	0.413

	Be1	O2	O3	H4	H5
Be1		1.4266	1.4266	2.1464	2.1464
O2	1.4266		2.8516	0.9417	3.5325
O3	1.4266	2.8516		3.5325	0.9417
H4	2.1464	0.9417	3.5325		4.2114
H5	2.1464	3.5325	0.9417	4.2114

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.841		Be1	O3	H5	130.841
O2	Be1	O3	174.110

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.838		Be1	O3	H5	128.838
O2	Be1	O3	176.094

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

using model chemistry: CID/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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