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	hartrees
Energy at 0K	-185.662954
Energy at 298.15K	-185.666183
HF Energy	-185.662954
Nuclear repulsion energy	72.542311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3729	3585	69.21
2	A	3472	3339	7.52
3	A	1671	1606	155.87
4	A	1554	1494	116.23
5	A	1237	1190	117.30
6	A	1136	1092	36.74
7	A	740	711	4.06
8	A	627	603	1.33
9	A	70	68	199.64

Atom	x (Å)	y (Å)	z (Å)
O1	-1.114	0.218	-0.000
N2	-0.145	-0.503	-0.000
N3	1.009	0.145	0.000
H4	1.007	1.167	-0.001
H5	1.854	-0.411	-0.001

	O1	N2	N3	H4	H5
O1		1.2084	2.1248	2.3237	3.0341
N2	1.2084		1.3234	2.0284	2.0007
N3	2.1248	1.3234		1.0219	1.0111
H4	2.3237	2.0284	1.0219		1.7907
H5	3.0341	2.0007	1.0111	1.7907

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	N3	114.050		N2	N3	H4	119.182
N2	N3	H5	117.340		H4	N3	H5	123.479

All results from a given calculation for NH₂NO (Nitrosamide)

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.266
2	N	0.048
3	N	-0.014
4	H	0.101
5	H	0.131

	x	y	z	Total
	3.513	0.653	-0.003	3.573
CHELPG
AIM
ESP

	x	y	z
x	4.273	0.018	-0.000
y	0.018	2.506	-0.000
z	-0.000	-0.000	1.241

<r²>	35.598
(<r²>)^1/2	5.966

All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for NH₂NO (Nitrosamide)