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	hartrees
Energy at 0K	-975.270853
Energy at 298.15K	-975.271103
HF Energy	-975.270853
Nuclear repulsion energy	133.069146

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'	3325	3294	18.54	60.82	0.20	0.33
2	A'	1009	1000	38.28	5.67	0.75	0.86
3	A'	585	580	0.59	21.28	0.08	0.15
4	A'	270	268	0.03	15.96	0.42	0.60
5	A"	1261	1249	0.23	4.05	0.75	0.86
6	A"	557	552	134.38	7.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.023	0.818	0.000
H2	-0.959	1.140	0.000
Cl3	0.023	-0.202	1.485
Cl4	0.023	-0.202	-1.485

	N1	H2	Cl3	Cl4
N1		1.0340	1.8013	1.8013
H2	1.0340		2.2297	2.2297
Cl3	1.8013	2.2297		2.9697
Cl4	1.8013	2.2297	2.9697

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	100.175		H2	N1	Cl4	100.175
Cl3	N1	Cl4	111.045

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: PBEPBE/6-311G**

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	-0.419
2	H	0.289
3	Cl	0.065
4	Cl	0.065

	x	y	z	Total
	-1.637	0.464	0.000	1.702
CHELPG
AIM
ESP

	x	y	z
x	2.400	-0.256	0.000
y	-0.256	3.363	0.000
z	0.000	0.000	7.479

<r²>	102.829
(<r²>)^1/2	10.140

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)