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	hartrees
Energy at 0K	-975.247799
Energy at 298.15K	-975.248060
HF Energy	-975.247799
Nuclear repulsion energy	133.030009

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'	3278	3259	16.47	69.66	0.20	0.34
2	A'	1009	1003	33.22	5.49	0.74	0.85
3	A'	600	596	1.07	18.90	0.08	0.14
4	A'	267	266	0.09	13.67	0.42	0.59
5	A"	1232	1225	0.93	2.72	0.75	0.86
6	A"	572	569	118.10	5.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.024	0.827	0.000
H2	-0.976	1.122	0.000
Cl3	0.024	-0.203	1.482
Cl4	0.024	-0.203	-1.482

	N1	H2	Cl3	Cl4
N1		1.0430	1.8047	1.8047
H2	1.0430		2.2256	2.2256
Cl3	1.8047	2.2256		2.9633
Cl4	1.8047	2.2256	2.9633

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	99.303		H2	N1	Cl4	99.303
Cl3	N1	Cl4	110.366

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: PBEPBEultrafine/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	-0.233
2	H	0.190
3	Cl	0.021
4	Cl	0.021

	x	y	z	Total
	-1.477	0.425	0.000	1.536
CHELPG
AIM
ESP

	x	y	z
x	2.475	-0.265	0.000
y	-0.265	3.299	0.000
z	0.000	0.000	7.075

<r²>	102.005
(<r²>)^1/2	10.100

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)