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	hartrees
Energy at 0K	-516.146856
Energy at 298.15K	-516.149494
HF Energy	-516.146856
Nuclear repulsion energy	51.532905

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'	3499	3338	5.31	97.45	0.09	0.16
2	A'	1612	1537	27.64	9.56	0.61	0.76
3	A'	1066	1017	79.52	1.82	0.66	0.80
4	A'	713	680	5.39	23.66	0.26	0.41
5	A"	3604	3438	12.31	49.00	0.75	0.86
6	A"	1192	1138	0.00	6.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	-0.042	1.129	0.000
Cl2	-0.042	-0.627	0.000
H3	0.509	1.382	0.814
H4	0.509	1.382	-0.814

	N1	Cl2	H3	H4
N1		1.7559	1.0149	1.0149
Cl2	1.7559		2.2364	2.2364
H3	1.0149	2.2364		1.6273
H4	1.0149	2.2364	1.6273

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	H3	104.430		Cl2	N1	H4	104.430
H3	N1	H4	106.589

All results from a given calculation for NH₂Cl (chloramine)

using model chemistry: mPW1PW91/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	N	-0.417
2	Cl	-0.060
3	H	0.238
4	H	0.238

	x	y	z	Total
	1.847	1.196	0.000	2.200
CHELPG
AIM
ESP

	x	y	z
x	1.868	0.177	0.000
y	0.177	4.008	0.000
z	0.000	0.000	2.106

<r²>	32.806
(<r²>)^1/2	5.728

All results from a given calculation for NH2Cl (chloramine)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for NH₂Cl (chloramine)