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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	-166.480101
Energy at 298.15K
HF Energy	-166.306695
Nuclear repulsion energy	49.035721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4032	4032	50.06
2	A₁	749	749	4.31
3	A₁	535	535	190.16
4	A₁	295	295	8.32
5	A₂	190i	190i	0.00
6	B₁	336	336	51.67
7	B₂	4030	4030	198.32
8	B₂	1535	1535	423.41
9	B₂	440	440	264.61

Atom	y (Å)	z (Å)
Be1	0.000	-0.015
O2	1.421	0.075
O3	-1.421	0.075
H4	2.118	-0.570
H5	-2.118	-0.570

	Be1	O2	O3	H4	H5
Be1		1.4234	1.4234	2.1898	2.1898
O2	1.4234		2.8410	0.9503	3.5972
O3	1.4234	2.8410		3.5972	0.9503
H4	2.1898	0.9503	3.5972		4.2367
H5	2.1898	3.5972	0.9503	4.2367

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	-166.480711
Energy at 298.15K	-166.482080
HF Energy	-166.307285
Nuclear repulsion energy	49.010851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4019	4019	23.63
2	A	746	746	1.39
3	A	526	526	90.79
4	A	308	308	29.26
5	A	185	185	144.30
6	B	4017	4017	209.98
7	B	1535	1535	416.25
8	B	519	519	342.23
9	B	301	301	64.70

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.006
O2	0.000	1.424	-0.051
O3	0.000	-1.424	-0.051
H4	0.531	2.072	0.399
H5	-0.531	-2.072	0.399

	Be1	O2	O3	H4	H5
Be1		1.4248	1.4248	2.1747	2.1747
O2	1.4248		2.8473	0.9512	3.5645
O3	1.4248	2.8473		3.5645	0.9512
H4	2.1747	0.9512	3.5645		4.2782
H5	2.1747	3.5645	0.9512	4.2782

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	133.611		Be1	O3	H5	133.611
O2	Be1	O3	172.723

Number	Element	Mulliken
1	Be	-0.047
2	O	-0.184
3	O	-0.184
4	H	0.207
5	H	0.207

	x	y	z	Total
	0.000	0.000	-2.321	2.321
CHELPG
AIM
ESP

<r²>	51.812
(<r²>)^1/2	7.198

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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