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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C*V	²Σ

	hartrees
Energy at 0K	-90.526160
Energy at 298.15K	-90.525873
HF Energy	-90.441558
Nuclear repulsion energy	17.535470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	4054	4054	157.36	92.69	0.24	0.39
2	A'	1286	1286	94.50	6.10	0.64	0.78
3	A'	265	265	194.89	11.45	0.61	0.76

Atom	x (Å)	y (Å)
O1	0.044	-0.371
Be2	0.044	1.025
H3	-0.531	-1.128

	O1	Be2	H3
O1		1.3960	0.9502
Be2	1.3960		2.2278
H3	0.9502	2.2278

All results from a given calculation for BeOH (beryllium monohydroxide)

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	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	-90.525841
Energy at 298.15K
HF Energy	-90.441249
Nuclear repulsion energy	17.683236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4129	4129	225.76
2	Σ	1332	1332	113.32
3	Π	156i	156i	174.26
3	Π	156i	156i	174.26

	O1	Be2	H3
O1		1.3773	0.9456
Be2	1.3773		2.3229
H3	0.9456	2.3229