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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	-166.503448
Energy at 298.15K
HF Energy	-166.503448
Nuclear repulsion energy	48.511685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3894	3873	42.30
2	A₁	722	718	2.66
3	A₁	498	496	239.17
4	A₁	294	292	0.00
5	A₂	197i	196i	0.00
6	B₁	369	367	57.50
7	B₂	3892	3871	184.70
8	B₂	1496	1488	437.69
9	B₂	360	358	252.61

Atom	y (Å)	z (Å)
Be1	0.000	-0.012
O2	1.434	0.072
O3	-1.434	0.072
H4	2.167	-0.553
H5	-2.167	-0.553

	Be1	O2	O3	H4	H5
Be1		1.4362	1.4362	2.2335	2.2335
O2	1.4362		2.8676	0.9636	3.6545
O3	1.4362	2.8676		3.6545	0.9636
H4	2.2335	0.9636	3.6545		4.3337
H5	2.2335	3.6545	0.9636	4.3337

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

using model chemistry: BLYP/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	-166.504104
Energy at 298.15K	-166.505451
HF Energy	-166.504104
Nuclear repulsion energy	48.462347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3848	20.79
2	A	716	712	0.78
3	A	494	492	125.41
4	A	316	314	15.38
5	A	201	200	171.00
6	B	3868	3847	180.66
7	B	1491	1483	423.36
8	B	497	495	328.43
9	B	309	307	97.85

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.001
O2	0.000	1.438	-0.050
O3	0.000	-1.438	-0.050
H4	0.530	2.108	0.400
H5	-0.530	-2.108	0.400

	Be1	O2	O3	H4	H5
Be1		1.4390	1.4390	2.2096	2.2096
O2	1.4390		2.8762	0.9653	3.6134
O3	1.4390	2.8762		3.6134	0.9653
H4	2.2096	0.9653	3.6134		4.3467
H5	2.2096	3.6134	0.9653	4.3467

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	136.172		Be1	O3	H5	136.172
O2	Be1	O3	173.292

Number	Element	Mulliken
1	Be	1.004
2	O	-0.863
3	O	-0.863
4	H	0.361
5	H	0.361

	x	y	z	Total
	0.000	0.000	-2.472	2.472
CHELPG
AIM
ESP

<r²>	52.853
(<r²>)^1/2	7.270

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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