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	hartrees
Energy at 0K	-975.762822
Energy at 298.15K	-975.763229
HF Energy	-975.762822
Nuclear repulsion energy	137.291386

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'	3503	3356	34.76	61.52	0.14	0.25
2	A'	1026	983	38.68	2.08	0.33	0.50
3	A'	646	619	1.13	20.82	0.10	0.18
4	A'	294	281	0.10	7.44	0.34	0.51
5	A"	1348	1291	0.42	0.72	0.75	0.86
6	A"	708	678	57.46	5.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.022	0.795	0.000
H2	-0.919	1.180	0.000
Cl3	0.022	-0.198	1.435
Cl4	0.022	-0.198	-1.435

	N1	H2	Cl3	Cl4
N1		1.0172	1.7449	1.7449
H2	1.0172		2.2009	2.2009
Cl3	1.7449	2.2009		2.8694
Cl4	1.7449	2.2009	2.8694

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	102.435		H2	N1	Cl4	102.435
Cl3	N1	Cl4	110.613

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-0.339
2	H	0.166
3	Cl	0.087
4	Cl	0.087

	x	y	z	Total
	-1.263	0.526	0.000	1.368
CHELPG
AIM
ESP

	x	y	z
x	4.717	-0.096	0.000
y	-0.096	5.311	0.000
z	0.000	0.000	8.347

<r²>	97.097
(<r²>)^1/2	9.854

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)