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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	-166.467744
Energy at 298.15K
HF Energy	-166.467744
Nuclear repulsion energy	48.994118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4090	3913	61.63
2	A₁	742	710	3.83
3	A₁	506	484	278.60
4	A₁	288	276	0.49
5	A₂	180i	172i	0.00
6	B₁	382	365	92.07
7	B₂	4088	3911	223.88
8	B₂	1538	1471	478.69
9	B₂	352	336	263.79

Atom	y (Å)	z (Å)
Be1	0.000	0.005
O2	1.422	0.067
O3	-1.422	0.067
H4	2.147	-0.546
H5	-2.147	-0.546

	Be1	O2	O3	H4	H5
Be1		1.4231	1.4231	2.2165	2.2165
O2	1.4231		2.8435	0.9498	3.6210
O3	1.4231	2.8435		3.6210	0.9498
H4	2.2165	0.9498	3.6210		4.2938
H5	2.2165	3.6210	0.9498	4.2938

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

using model chemistry: B1B95/6-31+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	-166.468347
Energy at 298.15K	-166.469651
HF Energy	-166.468347
Nuclear repulsion energy	48.956221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4072	3896	26.81
2	A	737	705	0.95
3	A	487	466	150.73
4	A	322	308	22.07
5	A	173	166	193.95
6	B	4070	3894	237.74
7	B	1533	1467	466.02
8	B	495	474	367.19
9	B	300	287	116.78

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.009
O2	0.000	1.425	-0.044
O3	0.000	-1.425	-0.044
H4	0.530	2.099	0.367
H5	-0.530	-2.099	0.367

	Be1	O2	O3	H4	H5
Be1		1.4254	1.4254	2.1973	2.1973
O2	1.4254		2.8499	0.9509	3.5872
O3	1.4254	2.8499		3.5872	0.9509
H4	2.1973	0.9509	3.5872		4.3299
H5	2.1973	3.5872	0.9509	4.3299

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	137.254		Be1	O3	H5	137.254
O2	Be1	O3	174.967

Number	Element	Mulliken
1	Be	1.045
2	O	-0.896
3	O	-0.896
4	H	0.373
5	H	0.373

	x	y	z	Total
	0.000	0.000	-2.440	2.440
CHELPG
AIM
ESP

<r²>	51.819
(<r²>)^1/2	7.199

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

using model chemistry: B1B95/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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