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	hartrees
Energy at 0K	-975.719288
Energy at 298.15K	-975.719689
HF Energy	-975.719288
Nuclear repulsion energy	136.171719

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'	3476	3331	32.14	59.23	0.15	0.26
2	A'	1035	992	39.39	1.99	0.41	0.58
3	A'	651	624	0.46	22.18	0.09	0.17
4	A'	293	280	0.09	8.16	0.35	0.52
5	A"	1329	1273	0.82	0.78	0.75	0.86
6	A"	693	664	67.73	6.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.023	0.809	0.000
H2	-0.937	1.167	0.000
Cl3	0.023	-0.201	1.445
Cl4	0.023	-0.201	-1.445

	N1	H2	Cl3	Cl4
N1		1.0241	1.7622	1.7622
H2	1.0241		2.2084	2.2084
Cl3	1.7622	2.2084		2.8890
Cl4	1.7622	2.2084	2.8890

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	101.552		H2	N1	Cl4	101.552
Cl3	N1	Cl4	110.116

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: mPW1PW91/aug-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	-0.715
2	H	0.217
3	Cl	0.249
4	Cl	0.249

	x	y	z	Total
	-1.291	0.527	0.000	1.394
CHELPG
AIM
ESP

	x	y	z
x	4.528	-0.101	0.000
y	-0.101	5.164	0.000
z	0.000	0.000	8.332

<r²>	98.314
(<r²>)^1/2	9.915

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)