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	hartrees
Energy at 0K	-185.662435
Energy at 298.15K	-185.665702
HF Energy	-185.662435
Nuclear repulsion energy	71.369296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3568	38.31
2	A	3355	3309	0.62
3	A	1558	1536	95.85
4	A	1526	1505	104.29
5	A	1179	1163	81.59
6	A	1032	1017	62.68
7	A	722	712	4.01
8	A	585	577	0.65
9	A	127	126	215.92

Atom	x (Å)	y (Å)	z (Å)
O1	-1.131	0.226	-0.000
N2	-0.148	-0.516	-0.000
N3	1.025	0.148	0.000
H4	1.026	1.176	-0.001
H5	1.877	-0.407	-0.001

	O1	N2	N3	H4	H5
O1		1.2319	2.1574	2.3571	3.0733
N2	1.2319		1.3481	2.0596	2.0272
N3	2.1574	1.3481		1.0275	1.0165
H4	2.3571	2.0596	1.0275		1.7968
H5	3.0733	2.0272	1.0165	1.7968

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	N3	113.405		N2	N3	H4	119.611
N2	N3	H5	117.345		H4	N3	H5	123.044

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	-0.326
2	N	0.122
3	N	-0.344
4	H	0.260
5	H	0.288

	x	y	z	Total
	3.475	0.764	-0.004	3.558
CHELPG
AIM
ESP

	x	y	z
x	4.538	0.047	-0.000
y	0.047	2.649	-0.000
z	-0.000	-0.000	1.296

<r²>	36.401
(<r²>)^1/2	6.033

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)