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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	-165.706533
Energy at 298.15K
HF Energy	-165.706533
Nuclear repulsion energy	49.372942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4319	3924	71.56
2	A₁	781	709	6.28
3	A₁	553	503	363.83
4	A₁	338	307	0.18
5	A₂	211i	192i	0.00
6	B₁	406	369	123.74
7	B₂	4316	3921	264.56
8	B₂	1640	1490	526.04
9	B₂	414	376	293.69

Atom	y (Å)	z (Å)
Be1	0.000	0.012
O2	1.414	0.063
O3	-1.414	0.063
H4	2.139	-0.525
H5	-2.139	-0.525

	Be1	O2	O3	H4	H5
Be1		1.4150	1.4150	2.2057	2.2057
O2	1.4150		2.8283	0.9334	3.6017
O3	1.4150	2.8283		3.6017	0.9334
H4	2.2057	0.9334	3.6017		4.2787
H5	2.2057	3.6017	0.9334	4.2787

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

using model chemistry: HF/TZVP

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	-165.707184
Energy at 298.15K	-165.708752
HF Energy	-165.707184
Nuclear repulsion energy	49.341810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4303	3910	31.98
2	A	776	705	1.35
3	A	554	503	204.76
4	A	369	335	37.11
5	A	196	178	209.53
6	B	4300	3907	280.31
7	B	1637	1488	513.48
8	B	548	498	475.01
9	B	355	322	97.37

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.009
O2	0.000	1.417	-0.043
O3	0.000	-1.417	-0.043
H4	0.497	2.097	0.362
H5	-0.497	-2.097	0.362

	Be1	O2	O3	H4	H5
Be1		1.4172	1.4172	2.1864	2.1864
O2	1.4172		2.8335	0.9343	3.5715
O3	1.4172	2.8335		3.5715	0.9343
H4	2.1864	0.9343	3.5715		4.3095
H5	2.1864	3.5715	0.9343	4.3095

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	138.931		Be1	O3	H5	138.931
O2	Be1	O3	175.900

Number	Element	Mulliken
1	Be	0.809
2	O	-0.725
3	O	-0.725
4	H	0.321
5	H	0.321

	x	y	z	Total
	0.000	0.000	-2.522	2.522
CHELPG
AIM
ESP

<r²>	51.255
(<r²>)^1/2	7.159

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

using model chemistry: HF/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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