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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	-165.602251
Energy at 298.15K
HF Energy	-165.602251
Nuclear repulsion energy	48.800284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3794	3661	24.39
2	A₁	813	784	15.84
3	A₁	456	440	230.62
4	A₁	263	254	10.49
5	A₂	148i	143i	0.00
6	B₁	310	299	107.30
7	B₂	3792	3659	150.12
8	B₂	1702	1642	253.96
9	B₂	300	290	339.83

Atom	y (Å)	z (Å)
Be1	0.000	0.051
O2	1.420	0.056
O3	-1.420	0.056
H4	2.176	-0.553
H5	-2.176	-0.553

	Be1	O2	O3	H4	H5
Be1		1.4204	1.4204	2.2585	2.2585
O2	1.4204		2.8408	0.9711	3.6480
O3	1.4204	2.8408		3.6480	0.9711
H4	2.2585	0.9711	3.6480		4.3526
H5	2.2585	3.6480	0.9711	4.3526

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

using model chemistry: B3LYPultrafine/3-21G

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	-165.602386
Energy at 298.15K	-165.603540
HF Energy	-165.602386
Nuclear repulsion energy	48.739348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3772	3639	19.64
2	A	809	780	13.19
3	A	459	442	206.74
4	A	259	250	13.62
5	A	198	191	45.17
6	B	3771	3639	134.68
7	B	1695	1635	248.90
8	B	394	380	373.28
9	B	276	266	137.26

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.058
O2	0.000	1.423	-0.051
O3	0.000	-1.423	-0.051
H4	0.322	2.142	0.521
H5	-0.322	-2.142	0.521

	Be1	O2	O3	H4	H5
Be1		1.4234	1.4234	2.2421	2.2421
O2	1.4234		2.8468	0.9728	3.6253
O3	1.4234	2.8468		3.6253	0.9728
H4	2.2421	0.9728	3.6253		4.3323
H5	2.2421	3.6253	0.9728	4.3323

	hartrees
Energy at 0K	-165.600370
Energy at 298.15K
HF Energy	-165.600370
Nuclear repulsion energy	49.211009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3917	3780	0.00
2	Σ_g	834	805	0.00
3	Σ_u	3914	3777	344.63
4	Σ_u	1757	1695	330.86
5	Π_g	212i	205i	0.00
5	Π_g	212i	205i	0.00
6	Π_u	305	295	32.56
6	Π_u	305	295	32.56
7	Π_u	280i	270i	475.57
7	Π_u	280i	270i	475.57

	Be1	O2	O3	H4	H5
Be1		1.4014	1.4014	2.3628	2.3628
O2	1.4014		2.8027	0.9614	3.7641
O3	1.4014	2.8027		3.7641	0.9614
H4	2.3628	0.9614	3.7641		4.7256
H5	2.3628	3.7641	0.9614	4.7256

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	140.876		Be1	O3	H5	140.876
O2	Be1	O3	179.533

Number	Element	Mulliken
1	Be	0.527
2	O	-0.636
3	O	-0.636
4	H	0.373
5	H	0.373

	x	y	z	Total
	0.000	0.000	-2.408	2.408
CHELPG
AIM
ESP

<r²>	51.322
(<r²>)^1/2	7.164

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

using model chemistry: B3LYPultrafine/3-21G

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)