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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²B₁
1	2	no	CS	²A^'

	hartrees
Energy at 0K	-130.949819
Energy at 298.15K	-130.951838
HF Energy	-130.451094
Nuclear repulsion energy	35.319077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3490	3383
2	A₁	1690	1638
3	A₁	1455	1410
4	B₁	131	127
5	B₂	3621	3510
6	B₂	1262	1223

Atom	y (Å)	z (Å)
N1	0.000	-0.537
O2	0.000	0.730
H3	0.875	-1.041
H4	-0.875	-1.041

	N1	O2	H3	H4
N1		1.2666	1.0101	1.0101
O2	1.2666		1.9756	1.9756
H3	1.0101	1.9756		1.7499
H4	1.0101	1.9756	1.7499

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: MP4=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	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	-130.949817
Energy at 298.15K
HF Energy	-130.451086
Nuclear repulsion energy	35.331053

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.980		O2	N1	H4	119.980
H3	N1	H4	120.041

All results from a given calculation for H2NO (nitroxide)

using model chemistry: MP4=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)