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	hartrees
Energy at 0K	-975.307114
Energy at 298.15K	-975.307401
HF Energy	-975.307114
Nuclear repulsion energy	134.607604

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	3295	24.91	64.38	0.15	0.26
2	A'	1011	1000	33.81	2.67	0.26	0.41
3	A'	604	598	0.22	18.43	0.08	0.16
4	A'	270	267	0.08	10.62	0.33	0.50
5	A"	1267	1253	1.53	1.08	0.75	0.86
6	A"	594	588	91.48	3.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.023	0.815	0.000
H2	-0.954	1.146	0.000
Cl3	0.023	-0.202	1.464
Cl4	0.023	-0.202	-1.464

	N1	H2	Cl3	Cl4
N1		1.0315	1.7824	1.7824
H2	1.0315		2.2168	2.2168
Cl3	1.7824	2.2168		2.9276
Cl4	1.7824	2.2168	2.9276

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	100.552		H2	N1	Cl4	100.552
Cl3	N1	Cl4	110.423

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: PBEPBEultrafine/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	-0.291
2	H	0.164
3	Cl	0.064
4	Cl	0.064

	x	y	z	Total
	-1.239	0.507	0.000	1.339
CHELPG
AIM
ESP

	x	y	z
x	4.978	-0.096	0.000
y	-0.096	5.593	0.000
z	0.000	0.000	9.115

<r²>	100.430
(<r²>)^1/2	10.021

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)