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	hartrees
Energy at 0K	-185.941044
Energy at 298.15K	-185.944482
HF Energy	-185.941044
Nuclear repulsion energy	72.441486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3578	61.03
2	A	3455	3348	8.65
3	A	1601	1551	17.39
4	A	1574	1525	232.58
5	A	1223	1185	112.08
6	A	1098	1063	96.10
7	A	720	697	2.32
8	A	634	614	0.72
9	A	203	197	189.93

Atom	x (Å)	y (Å)	z (Å)
O1	-1.119	0.218	0.000
N2	-0.144	-0.500	-0.000
N3	1.014	0.145	-0.000
H4	1.024	1.159	0.000
H5	1.848	-0.415	0.001

	O1	N2	N3	H4	H5
O1		1.2111	2.1342	2.3409	3.0336
N2	1.2111		1.3255	2.0295	1.9938
N3	2.1342	1.3255		1.0144	1.0042
H4	2.3409	2.0295	1.0144		1.7761
H5	3.0336	1.9938	1.0042	1.7761

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	N3	114.494		N2	N3	H4	119.713
N2	N3	H5	117.032		H4	N3	H5	123.255

All results from a given calculation for NH₂NO (Nitrosamide)

using model chemistry: B3LYP/cc-pVQZ

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	-0.287
2	N	0.111
3	N	-0.144
4	H	0.144
5	H	0.176

	x	y	z	Total
	3.626	0.707	0.002	3.694
CHELPG
AIM
ESP

	x	y	z
x	4.986	0.047	0.000
y	0.047	3.221	0.000
z	0.000	0.000	2.113

<r²>	36.044
(<r²>)^1/2	6.004

All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

All results from a given calculation for NH₂NO (Nitrosamide)