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	hartrees
Energy at 0K	-975.728881
Energy at 298.15K	-975.729271
HF Energy	-975.728881
Nuclear repulsion energy	135.991282

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'	3504	3343	28.03	62.19	0.19	0.31
2	A'	1016	969	46.61	4.12	0.71	0.83
3	A'	639	610	0.90	21.96	0.10	0.18
4	A'	290	277	0.12	11.94	0.45	0.62
5	A"	1337	1276	0.00	4.72	0.75	0.86
6	A"	698	666	76.47	11.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.022	0.796	0.000
H2	-0.919	1.183	0.000
Cl3	0.022	-0.199	1.452
Cl4	0.022	-0.199	-1.452

	N1	H2	Cl3	Cl4
N1		1.0182	1.7598	1.7598
H2	1.0182		2.2143	2.2143
Cl3	1.7598	2.2143		2.9042
Cl4	1.7598	2.2143	2.9042

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	102.404		H2	N1	Cl4	102.404
Cl3	N1	Cl4	111.209

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: mPW1PW91/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	0.262
3	Cl	0.001
4	Cl	0.001

	x	y	z	Total
	-1.574	0.453	0.000	1.638
CHELPG
AIM
ESP

	x	y	z
x	2.530	-0.196	0.000
y	-0.196	3.481	0.000
z	0.000	0.000	6.840

<r²>	98.817
(<r²>)^1/2	9.941

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)