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	hartrees
Energy at 0K	-185.733810
Energy at 298.15K	-185.737168
HF Energy	-185.733810
Nuclear repulsion energy	71.746609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3573	40.49
2	A	3335	3312	0.50
3	A	1533	1523	54.62
4	A	1511	1500	162.59
5	A	1170	1162	88.20
6	A	1027	1020	76.63
7	A	715	710	2.06
8	A	594	590	0.15
9	A	177	176	169.08

Atom	x (Å)	y (Å)	z (Å)
O1	-1.128	0.222	0.000
N2	-0.147	-0.508	0.000
N3	1.022	0.147	-0.000
H4	1.029	1.172	0.001
H5	1.866	-0.415	0.001

	O1	N2	N3	H4	H5
O1		1.2232	2.1510	2.3571	3.0605
N2	1.2232		1.3395	2.0509	2.0144
N3	2.1510	1.3395		1.0254	1.0137
H4	2.3571	2.0509	1.0254		1.7940
H5	3.0605	2.0144	1.0137	1.7940

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	N3	114.066		N2	N3	H4	119.688
N2	N3	H5	117.076		H4	N3	H5	123.236

All results from a given calculation for NH₂NO (Nitrosamide)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.252
2	N	0.053
3	N	-0.066
4	H	0.116
5	H	0.148

	x	y	z	Total
	3.479	0.692	0.002	3.547
CHELPG
AIM
ESP

	x	y	z
x	5.056	0.109	0.000
y	0.109	3.194	0.000
z	0.000	0.000	1.811

<r²>	36.428
(<r²>)^1/2	6.036

All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for NH₂NO (Nitrosamide)