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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	-166.468006
Energy at 298.15K
HF Energy	-166.468006
Nuclear repulsion energy	48.547691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3765	3734	26.82
2	A₁	725	719	5.30
3	A₁	598	593	141.96
4	A₁	271	269	4.46
5	A₂	252i	250i	0.00
6	B₁	315	313	34.46
7	B₂	3763	3732	92.61
8	B₂	1515	1502	293.72
9	B₂	469	466	316.18

Atom	y (Å)	z (Å)
Be1	0.000	-0.006
O2	1.435	0.085
O3	-1.435	0.085
H4	2.046	-0.669
H5	-2.046	-0.669

	Be1	O2	O3	H4	H5
Be1		1.4383	1.4383	2.1503	2.1503
O2	1.4383		2.8709	0.9699	3.5617
O3	1.4383	2.8709		3.5617	0.9699
H4	2.1503	0.9699	3.5617		4.0911
H5	2.1503	3.5617	0.9699	4.0911

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

using model chemistry: BLYP/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	-166.469207
Energy at 298.15K	-166.470672
HF Energy	-166.469207
Nuclear repulsion energy	48.509139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3705	15.28
2	A	718	712	2.04
3	A	601	596	74.97
4	A	278	276	22.24
5	A	255	253	106.98
6	B	3734	3704	85.97
7	B	1510	1497	283.80
8	B	589	585	332.16
9	B	280	278	70.99

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.013
O2	0.000	1.440	-0.062
O3	0.000	-1.440	-0.062
H4	0.564	1.977	0.520
H5	-0.564	-1.977	0.520

	Be1	O2	O3	H4	H5
Be1		1.4409	1.4409	2.1236	2.1236
O2	1.4409		2.8801	0.9719	3.5116
O3	1.4409	2.8801		3.5116	0.9719
H4	2.1236	0.9719	3.5116		4.1116
H5	2.1236	3.5116	0.9719	4.1116

	hartrees
Energy at 0K	-166.460911
Energy at 298.15K
HF Energy	-166.460911
Nuclear repulsion energy	49.169606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3979	3946	0.00
2	Σ_g	781	774	0.00
3	Σ_u	3974	3942	361.72
4	Σ_u	1630	1617	461.01
5	Π_g	375i	372i	0.00
5	Π_g	375i	372i	0.00
6	Π_u	324	322	2.82
6	Π_u	324	322	2.82
7	Π_u	399i	395i	320.23
7	Π_u	399i	395i	320.23

	Be1	O2	O3	H4	H5
Be1		1.4052	1.4052	2.3605	2.3605
O2	1.4052		2.8103	0.9553	3.7657
O3	1.4052	2.8103		3.7657	0.9553
H4	2.3605	0.9553	3.7657		4.7210
H5	2.3605	3.7657	0.9553	4.7210

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.351		Be1	O3	H5	125.351
O2	Be1	O3	172.742

Number	Element	Mulliken
1	Be	0.293
2	O	-0.530
3	O	-0.530
4	H	0.383
5	H	0.383

	x	y	z	Total
	0.000	0.000	-2.633	2.633
CHELPG
AIM
ESP

<r²>	51.775
(<r²>)^1/2	7.195

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

using model chemistry: BLYP/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)