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	hartrees
Energy at 0K	-39.538777
Energy at 298.15K	-39.539309
HF Energy	-39.538777
Nuclear repulsion energy	36.411293

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'	3804	3416	33.58	78.06	0.25	0.40
2	A'	1079	969	56.53	7.28	0.73	0.85
3	A'	727	653	1.88	49.39	0.12	0.21
4	A'	322	290	0.16	9.13	0.52	0.69
5	A"	1513	1358	2.65	4.07	0.75	0.86
6	A"	860	773	49.98	24.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.021	0.781	0.000
H2	-0.878	1.232	0.000
Cl3	0.021	-0.197	1.431
Cl4	0.021	-0.197	-1.431

	N1	H2	Cl3	Cl4
N1		1.0065	1.7332	1.7332
H2	1.0065		2.2134	2.2134
Cl3	1.7332	2.2134		2.8612
Cl4	1.7332	2.2134	2.8612

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	104.651		H2	N1	Cl4	104.651
Cl3	N1	Cl4	111.261

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: HF/CEP-31G*

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	-0.414
2	H	0.354
3	Cl	0.030
4	Cl	0.030

	x	y	z	Total
	-1.689	0.467	0.000	1.752
CHELPG
AIM
ESP

	x	y	z
x	2.005	-0.281	0.000
y	-0.281	3.087	0.000
z	0.000	0.000	6.252

<r²>	52.926
(<r²>)^1/2	7.275

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)