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	hartrees
Energy at 0K	-975.303687
Energy at 298.15K	-975.303973
HF Energy	-975.303687
Nuclear repulsion energy	134.500714

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'	3332	3309	20.87	59.69	0.18	0.30
2	A'	1014	1007	36.39	3.58	0.72	0.84
3	A'	605	601	0.21	19.12	0.07	0.13
4	A'	269	267	0.09	11.66	0.39	0.57
5	A"	1267	1258	1.42	1.95	0.75	0.86
6	A"	593	589	96.07	4.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.023	0.816	0.000
H2	-0.956	1.141	0.000
Cl3	0.023	-0.202	1.465
Cl4	0.023	-0.202	-1.465

	N1	H2	Cl3	Cl4
N1		1.0318	1.7839	1.7839
H2	1.0318		2.2153	2.2153
Cl3	1.7839	2.2153		2.9305
Cl4	1.7839	2.2153	2.9305

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	100.341		H2	N1	Cl4	100.341
Cl3	N1	Cl4	110.449

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: PBEPBE/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	-0.134
2	H	0.161
3	Cl	-0.014
4	Cl	-0.014

	x	y	z	Total
	-1.343	0.477	0.000	1.425
CHELPG
AIM
ESP

	x	y	z
x	3.398	-0.198	0.000
y	-0.198	4.169	0.000
z	0.000	0.000	7.846

<r²>	100.354
(<r²>)^1/2	10.018

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)