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	hartrees
Energy at 0K	-975.725897
Energy at 298.15K	-975.726223
HF Energy	-975.725897
Nuclear repulsion energy	134.328916

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'	3389	3279	23.60	62.93	0.16	0.27
2	A'	1037	1003	36.43	2.36	0.37	0.54
3	A'	622	602	0.34	22.10	0.09	0.16
4	A'	275	266	0.09	9.94	0.34	0.51
5	A"	1293	1250	1.21	0.95	0.75	0.86
6	A"	621	601	86.90	6.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.023	0.826	0.000
H2	-0.956	1.147	0.000
Cl3	0.023	-0.204	1.464
Cl4	0.023	-0.204	-1.464

	N1	H2	Cl3	Cl4
N1		1.0300	1.7896	1.7896
H2	1.0300		2.2190	2.2190
Cl3	1.7896	2.2190		2.9271
Cl4	1.7896	2.2190	2.9271

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	100.319		H2	N1	Cl4	100.319
Cl3	N1	Cl4	109.733

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: TPSSh/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	-0.651
2	H	0.231
3	Cl	0.210
4	Cl	0.210

	x	y	z	Total
	-1.283	0.548	0.000	1.395
CHELPG
AIM
ESP

	x	y	z
x	4.619	-0.112	0.000
y	-0.112	5.286	0.000
z	0.000	0.000	8.732

<r²>	100.472
(<r²>)^1/2	10.024

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)