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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	-90.342293
Energy at 298.15K	-90.342116
HF Energy	-90.119945
Nuclear repulsion energy	17.359942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4139	3870	139.34
2	A'	1259	1178	151.23
3	A'	360	336	219.11

Atom	x (Å)	y (Å)
O1	0.044	-0.378
Be2	0.044	1.040
H3	-0.525	-1.135

	O1	Be2	H3
O1		1.4176	0.9465
Be2	1.4176		2.2474
H3	0.9465	2.2474

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

using model chemistry: MP3/TZVP

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	-90.341484
Energy at 298.15K
HF Energy	-90.119817
Nuclear repulsion energy	17.530565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4220	3946	220.66
2	Σ	1305	1221	189.93
3	Π	303i	283i	183.90
3	Π	303i	283i	183.90

	O1	Be2	H3
O1		1.3958	0.9422
Be2	1.3958		2.3380
H3	0.9422	2.3380