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	hartrees
Energy at 0K	-185.732836
Energy at 298.15K	-185.736368
HF Energy	-185.732836
Nuclear repulsion energy	71.629152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3555	45.62
2	A	3334	3297	1.01
3	A	1543	1526	6.98
4	A	1518	1501	225.79
5	A	1177	1164	90.16
6	A	1024	1012	96.82
7	A	711	703	2.74
8	A	601	594	0.09
9	A	303	300	208.85

Atom	x (Å)	y (Å)	z (Å)
O1	-1.130	0.222	-0.000
N2	-0.148	-0.508	-0.000
N3	1.024	0.146	0.000
H4	1.043	1.173	-0.001
H5	1.866	-0.422	-0.001

	O1	N2	N3	H4	H5
O1		1.2243	2.1559	2.3727	3.0644
N2	1.2243		1.3418	2.0600	2.0150
N3	2.1559	1.3418		1.0270	1.0152
H4	2.3727	2.0600	1.0270		1.7941
H5	3.0644	2.0150	1.0152	1.7941

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	N3	114.234		N2	N3	H4	120.247
N2	N3	H5	116.828		H4	N3	H5	122.925

All results from a given calculation for NH₂NO (Nitrosamide)

using model chemistry: PBEPBE/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.214
2	N	0.031
3	N	-0.258
4	H	0.205
5	H	0.236

	x	y	z	Total
	3.628	0.762	-0.004	3.707
CHELPG
AIM
ESP

	x	y	z
x	5.139	0.082	-0.000
y	0.082	3.191	-0.000
z	-0.000	-0.000	1.865

<r²>	36.685
(<r²>)^1/2	6.057

All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for NH₂NO (Nitrosamide)