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	hartrees
Energy at 0K	-185.732834
Energy at 298.15K	-185.736365
HF Energy	-185.732834
Nuclear repulsion energy	71.632078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3596	3555	45.62
2	A	3334	3296	1.00
3	A	1543	1525	7.49
4	A	1517	1500	224.98
5	A	1177	1163	90.64
6	A	1025	1013	96.29
7	A	710	702	2.67
8	A	601	594	0.10
9	A	303	300	208.85

Atom	x (Å)	y (Å)	z (Å)
O1	-1.131	0.222	-0.000
N2	-0.147	-0.508	-0.000
N3	1.024	0.146	0.000
H4	1.043	1.173	-0.001
H5	1.866	-0.421	-0.001

	O1	N2	N3	H4	H5
O1		1.2244	2.1557	2.3727	3.0644
N2	1.2244		1.3415	2.0598	2.0148
N3	2.1557	1.3415		1.0271	1.0152
H4	2.3727	2.0598	1.0271		1.7940
H5	3.0644	2.0148	1.0152	1.7940

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	N3	114.238		N2	N3	H4	120.255
N2	N3	H5	116.836		H4	N3	H5	122.909

All results from a given calculation for NH₂NO (Nitrosamide)

using model chemistry: PBEPBEultrafine/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	-0.214
2	N	0.031
3	N	-0.258
4	H	0.205
5	H	0.236

	x	y	z	Total
	3.630	0.763	-0.004	3.709
CHELPG
AIM
ESP

	x	y	z
x	5.139	0.082	-0.000
y	0.082	3.191	-0.000
z	-0.000	-0.000	1.865

<r²>	36.682
(<r²>)^1/2	6.057

All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for NH₂NO (Nitrosamide)