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	hartrees
Energy at 0K	-515.907244
Energy at 298.15K	-515.909853
HF Energy	-515.907244
Nuclear repulsion energy	51.048654

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'	3349	3311	4.06	124.78	0.07	0.13
2	A'	1543	1526	18.51	3.93	0.53	0.69
3	A'	1057	1045	50.63	2.90	0.07	0.14
4	A'	663	656	1.58	15.35	0.16	0.28
5	A"	3442	3404	11.67	45.12	0.75	0.86
6	A"	1150	1137	0.08	1.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	-0.045	1.143	0.000
Cl2	-0.045	-0.632	0.000
H3	0.537	1.374	0.814
H4	0.537	1.374	-0.814

	N1	Cl2	H3	H4
N1		1.7748	1.0268	1.0268
Cl2	1.7748		2.2413	2.2413
H3	1.0268	2.2413		1.6279
H4	1.0268	2.2413	1.6279

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	H3	102.991		Cl2	N1	H4	102.991
H3	N1	H4	104.881

All results from a given calculation for NH₂Cl (chloramine)

using model chemistry: PBEPBEultrafine/aug-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	-0.282
2	Cl	-0.003
3	H	0.143
4	H	0.143

	x	y	z	Total
	1.538	1.181	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	3.626	0.104	0.000
y	0.104	5.241	0.000
z	0.000	0.000	3.611

<r²>	33.361
(<r²>)^1/2	5.776

All results from a given calculation for NH2Cl (chloramine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂Cl (chloramine)