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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	-166.449704
Energy at 298.15K
HF Energy	-166.449704
Nuclear repulsion energy	48.952482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3979	3774	53.42
2	A₁	744	705	6.41
3	A₁	587	557	181.66
4	A₁	273	259	6.38
5	A₂	231i	219i	0.00
6	B₁	331	314	71.30
7	B₂	3977	3772	130.03
8	B₂	1554	1473	350.68
9	B₂	453	430	333.63

Atom	y (Å)	z (Å)
Be1	0.000	0.017
O2	1.426	0.078
O3	-1.426	0.078
H4	2.036	-0.658
H5	-2.036	-0.658

	Be1	O2	O3	H4	H5
Be1		1.4275	1.4275	2.1452	2.1452
O2	1.4275		2.8523	0.9558	3.5398
O3	1.4275	2.8523		3.5398	0.9558
H4	2.1452	0.9558	3.5398		4.0727
H5	2.1452	3.5398	0.9558	4.0727

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

using model chemistry: mPW1PW91/6-31G*

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	-166.450705
Energy at 298.15K	-166.452149
HF Energy	-166.450705
Nuclear repulsion energy	48.929560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3955	3751	28.55
2	A	738	700	2.05
3	A	584	554	98.70
4	A	289	274	51.08
5	A	232	220	113.32
6	B	3954	3749	137.11
7	B	1550	1470	341.93
8	B	575	546	375.71
9	B	285	270	92.50

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.026
O2	0.000	1.429	-0.055
O3	0.000	-1.429	-0.055
H4	0.560	1.979	0.493
H5	-0.560	-1.979	0.493

	Be1	O2	O3	H4	H5
Be1		1.4295	1.4295	2.1210	2.1210
O2	1.4295		2.8584	0.9574	3.4971
O3	1.4295	2.8584		3.4971	0.9574
H4	2.1210	0.9574	3.4971		4.1135
H5	2.1210	3.4971	0.9574	4.1135

	hartrees
Energy at 0K	-166.443912
Energy at 298.15K
HF Energy	-166.443912
Nuclear repulsion energy	49.552682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4171	3955	0.00
2	Σ_g	798	756	0.00
3	Σ_u	4166	3950	437.91
4	Σ_u	1663	1577	515.35
5	Π_g	355i	337i	0.00
5	Π_g	355i	337i	0.00
6	Π_u	336	319	12.34
6	Π_u	336	319	12.34
7	Π_u	371i	352i	371.48
7	Π_u	371i	352i	371.48

	Be1	O2	O3	H4	H5
Be1		1.3960	1.3960	2.3395	2.3395
O2	1.3960		2.7921	0.9435	3.7356
O3	1.3960	2.7921		3.7356	0.9435
H4	2.3395	0.9435	3.7356		4.6790
H5	2.3395	3.7356	0.9435	4.6790

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.223		Be1	O3	H5	127.223
O2	Be1	O3	175.102

Number	Element	Mulliken
1	Be	0.363
2	O	-0.598
3	O	-0.598
4	H	0.416
5	H	0.416

	x	y	z	Total
	0.000	0.000	-2.675	2.675
CHELPG
AIM
ESP

<r²>	51.107
(<r²>)^1/2	7.149

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

using model chemistry: mPW1PW91/6-31G*

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)