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	hartrees
Energy at 0K	-516.095259
Energy at 298.15K	-516.097892
HF Energy	-516.095259
Nuclear repulsion energy	51.847425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3475	3475	4.58	101.46	0.07	0.14
2	A'	1597	1597	20.63	6.57	0.51	0.68
3	A'	1060	1060	65.17	1.57	0.68	0.81
4	A'	706	706	3.84	18.54	0.21	0.34
5	A"	3571	3571	14.42	46.36	0.75	0.86
6	A"	1195	1195	0.00	3.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	-0.043	1.120	0.000
Cl2	-0.043	-0.623	0.000
H3	0.514	1.371	0.812
H4	0.514	1.371	-0.812

	N1	Cl2	H3	H4
N1		1.7425	1.0160	1.0160
Cl2	1.7425		2.2235	2.2235
H3	1.0160	2.2235		1.6233
H4	1.0160	2.2235	1.6233

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	H3	104.310		Cl2	N1	H4	104.310
H3	N1	H4	106.043

All results from a given calculation for NH₂Cl (chloramine)

using model chemistry: B3PW91/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	N	-0.216
2	Cl	-0.095
3	H	0.155
4	H	0.155

	x	y	z	Total
	1.630	1.185	0.000	2.015
CHELPG
AIM
ESP

	x	y	z
x	2.418	0.172	0.000
y	0.172	4.375	0.000
z	0.000	0.000	2.591

<r²>	32.459
(<r²>)^1/2	5.697

All results from a given calculation for NH2Cl (chloramine)

using model chemistry: B3PW91/Def2TZVPP

States and conformations

All results from a given calculation for NH₂Cl (chloramine)