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	hartrees
Energy at 0K	-975.336629
Energy at 298.15K
HF Energy	-975.182513
Nuclear repulsion energy	134.509848

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'	3436	3292	23.53	68.96	0.22	0.35
2	A'	1034	991	37.32	4.99	0.75	0.86
3	A'	615	590	0.79	21.71	0.08	0.15
4	A'	284	272	0.07	10.42	0.44	0.61
5	A"	1307	1253	0.23	2.35	0.75	0.86
6	A"	656	628	72.55	10.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.023	0.821	0.000
H2	-0.950	1.157	0.000
Cl3	0.023	-0.203	1.463
Cl4	0.023	-0.203	-1.463

	N1	H2	Cl3	Cl4
N1		1.0299	1.7855	1.7855
H2	1.0299		2.2217	2.2217
Cl3	1.7855	2.2217		2.9255
Cl4	1.7855	2.2217	2.9255

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	100.776		H2	N1	Cl4	100.776
Cl3	N1	Cl4	110.022

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: B2PLYP=FULLultrafine/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	-0.245
2	H	0.186
3	Cl	0.029
4	Cl	0.029

	x	y	z	Total
	-1.511	0.405	0.000	1.564
CHELPG
AIM
ESP

	x	y	z
x	2.373	-0.272	-0.000
y	-0.272	3.237	-0.001
z	-0.000	-0.001	6.574

<r²>	100.128
(<r²>)^1/2	10.006

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)