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	hartrees
Energy at 0K	-185.921980
Energy at 298.15K	-185.925530
HF Energy	-185.921980
Nuclear repulsion energy	72.261618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3565	63.04
2	A	3454	3335	9.73
3	A	1607	1551	9.37
4	A	1574	1520	249.16
5	A	1223	1181	112.08
6	A	1088	1050	113.07
7	A	717	692	3.21
8	A	635	613	0.53
9	A	287	277	230.55

Atom	x (Å)	y (Å)	z (Å)
O1	-1.122	0.219	-0.000
N2	-0.146	-0.502	-0.000
N3	1.016	0.145	0.000
H4	1.032	1.162	-0.001
H5	1.851	-0.418	-0.001

	O1	N2	N3	H4	H5
O1		1.2134	2.1391	2.3506	3.0399
N2	1.2134		1.3297	2.0380	1.9983
N3	2.1391	1.3297		1.0169	1.0065
H4	2.3506	2.0380	1.0169		1.7790
H5	3.0399	1.9983	1.0065	1.7790

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	N3	114.444		N2	N3	H4	119.976
N2	N3	H5	116.928		H4	N3	H5	123.096

All results from a given calculation for NH₂NO (Nitrosamide)

using model chemistry: B3LYP/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	-0.245
2	N	0.067
3	N	-0.283
4	H	0.218
5	H	0.244

	x	y	z	Total
	3.721	0.744	-0.004	3.794
CHELPG
AIM
ESP

	x	y	z
x	4.827	0.010	0.000
y	0.010	2.950	-0.000
z	0.000	-0.000	1.838

<r²>	36.231
(<r²>)^1/2	6.019

All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for NH₂NO (Nitrosamide)