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	hartrees
Energy at 0K	-975.637678
Energy at 298.15K	-975.638059
HF Energy	-975.637678
Nuclear repulsion energy	136.644581

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'	3471	3350	32.68	61.75	0.14	0.25
2	A'	1025	989	37.69	2.10	0.34	0.50
3	A'	635	613	0.80	20.69	0.09	0.17
4	A'	288	278	0.10	8.12	0.34	0.50
5	A"	1334	1288	0.56	0.76	0.75	0.86
6	A"	681	657	63.54	5.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.023	0.799	0.000
H2	-0.926	1.172	0.000
Cl3	0.023	-0.199	1.442
Cl4	0.023	-0.199	-1.442

	N1	H2	Cl3	Cl4
N1		1.0196	1.7536	1.7536
H2	1.0196		2.2044	2.2044
Cl3	1.7536	2.2044		2.8838
Cl4	1.7536	2.2044	2.8838

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	102.022		H2	N1	Cl4	102.022
Cl3	N1	Cl4	110.621

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: B3PW91/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	-0.343
2	H	0.175
3	Cl	0.084
4	Cl	0.084

	x	y	z	Total
	-1.262	0.518	0.000	1.364
CHELPG
AIM
ESP

	x	y	z
x	4.761	-0.098	0.000
y	-0.098	5.358	0.000
z	0.000	0.000	8.488

<r²>	97.862
(<r²>)^1/2	9.893

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)