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	hartrees
Energy at 0K	-975.338112
Energy at 298.15K	-975.338507
HF Energy	-975.338112
Nuclear repulsion energy	136.137291

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'	3497	3356	28.70	62.10	0.19	0.31
2	A'	1015	974	47.01	4.14	0.71	0.83
3	A'	642	616	0.91	21.55	0.09	0.17
4	A'	291	279	0.13	11.86	0.45	0.62
5	A"	1335	1281	0.00	4.79	0.75	0.86
6	A"	703	675	75.69	11.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.022	0.794	0.000
H2	-0.921	1.182	0.000
Cl3	0.022	-0.198	1.450
Cl4	0.022	-0.198	-1.450

	N1	H2	Cl3	Cl4
N1		1.0195	1.7576	1.7576
H2	1.0195		2.2131	2.2131
Cl3	1.7576	2.2131		2.9009
Cl4	1.7576	2.2131	2.9009

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	102.388		H2	N1	Cl4	102.388
Cl3	N1	Cl4	111.224

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: PBE1PBE/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	-0.264
2	H	0.261
3	Cl	0.001
4	Cl	0.001

	x	y	z	Total
	-1.576	0.450	0.000	1.639
CHELPG
AIM
ESP

	x	y	z
x	2.535	-0.196	0.000
y	-0.196	3.478	0.000
z	0.000	0.000	6.818

<r²>	98.676
(<r²>)^1/2	9.934

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)