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	hartrees
Energy at 0K	-975.811053
Energy at 298.15K	-975.811452
HF Energy	-975.811053
Nuclear repulsion energy	138.027076

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'	3509	3509	32.38	61.11	0.17	0.29
2	A'	1015	1015	41.86	2.92	0.67	0.80
3	A'	643	643	1.60	20.12	0.09	0.16
4	A'	293	293	0.12	8.34	0.43	0.60
5	A"	1344	1344	0.30	1.84	0.75	0.86
6	A"	714	714	53.72	7.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.022	0.789	0.000
H2	-0.913	1.184	0.000
Cl3	0.022	-0.197	1.427
Cl4	0.022	-0.197	-1.427

	N1	H2	Cl3	Cl4
N1		1.0155	1.7347	1.7347
H2	1.0155		2.1955	2.1955
Cl3	1.7347	2.1955		2.8541
Cl4	1.7347	2.1955	2.8541

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	102.787		H2	N1	Cl4	102.787
Cl3	N1	Cl4	110.699

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: B1B95/Def2TZVPP

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	-0.091
2	H	0.172
3	Cl	-0.040
4	Cl	-0.040

	x	y	z	Total
	-1.350	0.488	0.000	1.435
CHELPG
AIM
ESP

	x	y	z
x	3.308	-0.171	0.000
y	-0.171	4.102	0.000
z	0.000	0.000	7.254

<r²>	96.088
(<r²>)^1/2	9.802

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)