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

	hartrees
Energy at 0K	-130.757182
Energy at 298.15K
HF Energy	-130.403929
Nuclear repulsion energy	35.046193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3485	3302	2.57
2	A₁	1669	1581	15.26
3	A₁	1421	1346	1.28
4	B₁	428i	405i	187.29
5	B₂	3625	3434	4.23
6	B₂	1270	1203	0.48

Atom	y (Å)	z (Å)
N1	0.000	-0.539
O2	0.000	0.736
H3	0.880	-1.055
H4	-0.880	-1.055

	N1	O2	H3	H4
N1		1.2750	1.0204	1.0204
O2	1.2750		1.9956	1.9956
H3	1.0204	1.9956		1.7608
H4	1.0204	1.9956	1.7608

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: CCSD/cc-pVDZ

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	-130.757784
Energy at 298.15K	-130.760283
HF Energy	-130.405004
Nuclear repulsion energy	34.965742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3438	3257	0.33
2	A'	1670	1582	14.34
3	A'	1391	1318	1.38
4	A'	560	530	185.14
5	A"	3570	3382	0.67
6	A"	1301	1232	0.16

Atom	x (Å)	y (Å)	z (Å)
N1	-0.030	0.546	0.000
O2	-0.030	-0.734	0.000
H3	0.224	1.025	0.869
H4	0.224	1.025	-0.869

	N1	O2	H3	H4
N1		1.2803	1.0240	1.0240
O2	1.2803		1.9783	1.9783
H3	1.0240	1.9783		1.7373
H4	1.0240	1.9783	1.7373

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.373		O2	N1	H4	120.373
H3	N1	H4	119.254

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	117.878		O2	N1	H4	117.878
H3	N1	H4	116.062

All results from a given calculation for H2NO (nitroxide)

using model chemistry: CCSD/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)