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	hartrees
Energy at 0K	-975.272641
Energy at 298.15K	-975.273043
HF Energy	-975.272641
Nuclear repulsion energy	136.507918

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'	3505	3349	33.95	64.30	0.19	0.32
2	A'	1034	988	49.89	3.34	0.36	0.53
3	A'	645	616	1.20	21.80	0.12	0.21
4	A'	298	285	0.10	10.52	0.44	0.62
5	A"	1364	1303	0.06	5.60	0.75	0.86
6	A"	701	670	79.11	10.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.022	0.792	0.000
H2	-0.918	1.193	0.000
Cl3	0.022	-0.198	1.446
Cl4	0.022	-0.198	-1.446

	N1	H2	Cl3	Cl4
N1		1.0225	1.7523	1.7523
H2	1.0225		2.2158	2.2158
Cl3	1.7523	2.2158		2.8915
Cl4	1.7523	2.2158	2.8915

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	102.804		H2	N1	Cl4	102.804
Cl3	N1	Cl4	111.195

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: PBE1PBE/6-31+G**

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	-0.475
2	H	0.379
3	Cl	0.048
4	Cl	0.048

	x	y	z	Total
	-1.537	0.503	0.000	1.618
CHELPG
AIM
ESP

	x	y	z
x	3.317	-0.106	0.000
y	-0.106	4.036	0.000
z	0.000	0.000	7.156

<r²>	98.359
(<r²>)^1/2	9.918

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)