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	hartrees
Energy at 0K	-975.781772
Energy at 298.15K	-975.782168
HF Energy	-975.781772
Nuclear repulsion energy	136.395947

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'	3483	3483	33.17	63.01	0.14	0.25
2	A'	1032	1032	37.74	2.12	0.32	0.48
3	A'	648	648	0.44	22.38	0.10	0.18
4	A'	289	289	0.10	7.96	0.34	0.51
5	A"	1324	1324	0.64	0.74	0.75	0.86
6	A"	691	691	65.94	6.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.023	0.809	0.000
H2	-0.935	1.167	0.000
Cl3	0.023	-0.201	1.441
Cl4	0.023	-0.201	-1.441

	N1	H2	Cl3	Cl4
N1		1.0224	1.7598	1.7598
H2	1.0224		2.2059	2.2059
Cl3	1.7598	2.2059		2.8829
Cl4	1.7598	2.2059	2.8829

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	101.604		H2	N1	Cl4	101.604
Cl3	N1	Cl4	109.988

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: B1B95/daug-cc-pVDZ

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	-0.474
2	H	0.035
3	Cl	0.220
4	Cl	0.220

	x	y	z	Total
	-1.274	0.518	0.000	1.375
CHELPG
AIM
ESP

	x	y	z
x	4.793	-0.101	0.000
y	-0.101	5.391	0.000
z	0.000	0.000	8.492

<r²>	97.977
(<r²>)^1/2	9.898

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)