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	hartrees
Energy at 0K	-185.656077
Energy at 298.15K	-185.659385
HF Energy	-185.656077
Nuclear repulsion energy	71.345491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3534	33.69
2	A	3341	3286	0.55
3	A	1561	1535	63.24
4	A	1542	1517	132.01
5	A	1191	1171	79.57
6	A	1036	1019	63.71
7	A	721	709	4.79
8	A	591	581	0.73
9	A	153	150	233.04

Atom	x (Å)	y (Å)	z (Å)
O1	-1.131	0.226	0.003
N2	-0.148	-0.516	0.002
N3	1.026	0.148	-0.024
H4	1.025	1.175	0.050
H5	1.874	-0.406	0.081

	O1	N2	N3	H4	H5
O1		1.2319	2.1580	2.3561	3.0713
N2	1.2319		1.3487	2.0590	2.0261
N3	2.1580	1.3487		1.0296	1.0185
H4	2.3561	2.0590	1.0296		1.7946
H5	3.0713	2.0261	1.0185	1.7946

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	N3	113.412		N2	N3	H4	119.324
N2	N3	H5	117.036		H4	N3	H5	122.373

All results from a given calculation for NH₂NO (Nitrosamide)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.325
2	N	0.136
3	N	-0.477
4	H	0.319
5	H	0.348

	x	y	z	Total
	3.453	0.759	0.269	3.545
CHELPG
AIM
ESP

	x	y	z
x	4.515	0.048	0.015
y	0.048	2.626	0.006
z	0.015	0.006	1.283

<r²>	36.424
(<r²>)^1/2	6.035

All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for NH₂NO (Nitrosamide)