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	hartrees
Energy at 0K	-515.903887
Energy at 298.15K	-515.906499
HF Energy	-515.903887
Nuclear repulsion energy	51.017010

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'	3344	3321	2.97	105.02	0.08	0.14
2	A'	1547	1536	20.43	7.40	0.47	0.64
3	A'	1069	1062	55.25	2.45	0.75	0.86
4	A'	663	658	1.87	17.42	0.18	0.30
5	A"	3440	3417	6.73	47.51	0.75	0.86
6	A"	1155	1147	0.01	3.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	-0.045	1.145	0.000
Cl2	-0.045	-0.632	0.000
H3	0.542	1.369	0.812
H4	0.542	1.369	-0.812

	N1	Cl2	H3	H4
N1		1.7769	1.0271	1.0271
Cl2	1.7769		2.2380	2.2380
H3	1.0271	2.2380		1.6250
H4	1.0271	2.2380	1.6250

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	H3	102.601		Cl2	N1	H4	102.601
H3	N1	H4	104.562

All results from a given calculation for NH₂Cl (chloramine)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.221
2	Cl	-0.080
3	H	0.151
4	H	0.151

	x	y	z	Total
	1.622	1.173	0.000	2.002
CHELPG
AIM
ESP

	x	y	z
x	2.444	0.214	0.000
y	0.214	4.429	0.000
z	0.000	0.000	2.635

<r²>	33.183
(<r²>)^1/2	5.760

All results from a given calculation for NH2Cl (chloramine)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for NH₂Cl (chloramine)