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	hartrees
Energy at 0K	-185.698951
Energy at 298.15K	-185.702467
HF Energy	-185.698951
Nuclear repulsion energy	71.492609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3590	3568	42.14
2	A	3326	3306	1.15
3	A	1534	1525	29.04
4	A	1515	1505	220.11
5	A	1177	1169	102.02
6	A	1054	1047	71.22
7	A	706	702	2.37
8	A	595	592	0.67
9	A	290	288	179.86

Atom	x (Å)	y (Å)	z (Å)
O1	-1.133	0.222	-0.000
N2	-0.144	-0.510	-0.000
N3	1.024	0.148	0.000
H4	1.034	1.178	-0.001
H5	1.871	-0.418	-0.001

	O1	N2	N3	H4	H5
O1		1.2305	2.1579	2.3692	3.0712
N2	1.2305		1.3400	2.0587	2.0165
N3	2.1579	1.3400		1.0303	1.0189
H4	2.3692	2.0587	1.0303		1.8022
H5	3.0712	2.0165	1.0189	1.8022

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	N2	N3	114.104		N2	N3	H4	120.013
N2	N3	H5	116.833		H4	N3	H5	123.154

All results from a given calculation for NH₂NO (Nitrosamide)

using model chemistry: PBEPBEultrafine/aug-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	-0.544
2	N	0.222
3	N	0.315
4	H	-0.018
5	H	0.024

	x	y	z	Total
	3.611	0.759	-0.004	3.690
CHELPG
AIM
ESP

	x	y	z
x	5.790	0.082	0.000
y	0.082	3.938	-0.000
z	0.000	-0.000	2.696

<r²>	36.894
(<r²>)^1/2	6.074

All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂NO (Nitrosamide)