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	hartrees
Energy at 0K	-185.744146
Energy at 298.15K	-185.747551
HF Energy	-185.744146
Nuclear repulsion energy	71.782885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3600	3556	43.81
2	A	3341	3300	0.80
3	A	1535	1516	43.37
4	A	1513	1494	186.10
5	A	1174	1160	91.86
6	A	1035	1023	82.16
7	A	712	704	1.99
8	A	598	590	0.25
9	A	210	208	177.42

Atom	x (Å)	y (Å)	z (Å)
O1	-1.102	0.235	-0.014
N2	-0.170	-0.526	0.032
N3	1.033	0.164	-0.053
H4	0.982	1.125	0.206
H5	1.788	-0.473	0.053

	O1	N2	N3	H4	H5
O1		1.2041	2.1370	2.2772	2.9762
N2	1.2041		1.3893	2.0202	1.9584
N3	2.1370	1.3893		0.9964	0.9932
H4	2.2772	2.0202	0.9964		1.7962
H5	2.9762	1.9584	0.9932	1.7962

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	N3	110.784		N2	N3	H4	114.726
N2	N3	H5	109.451		H4	N3	H5	129.050

All results from a given calculation for NH₂NO (Nitrosamide)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.284
2	N	0.054
3	N	-0.104
4	H	0.148
5	H	0.186

	x	y	z	Total
	3.561	0.745	-0.001	3.638
CHELPG
AIM
ESP

	x	y	z
x	5.200	0.094	0.000
y	0.094	3.326	0.000
z	0.000	0.000	2.046

<r²>	36.508
(<r²>)^1/2	6.042

All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for NH₂NO (Nitrosamide)