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	hartrees
Energy at 0K	-975.721279
Energy at 298.15K	-975.721526
HF Energy	-975.721279
Nuclear repulsion energy	132.923162

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'	3316	3316	19.35	61.12	0.16	0.28
2	A'	1026	1026	33.58	2.50	0.32	0.48
3	A'	589	589	0.38	20.79	0.08	0.15
4	A'	267	267	0.06	12.15	0.33	0.50
5	A"	1263	1263	1.99	1.10	0.75	0.86
6	A"	548	548	108.07	5.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.024	0.831	0.000
H2	-0.966	1.133	0.000
Cl3	0.024	-0.204	1.482
Cl4	0.024	-0.204	-1.482

	N1	H2	Cl3	Cl4
N1		1.0345	1.8078	1.8078
H2	1.0345		2.2280	2.2280
Cl3	1.8078	2.2280		2.9639
Cl4	1.8078	2.2280	2.9639

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	99.632		H2	N1	Cl4	99.632
Cl3	N1	Cl4	110.120

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: B97D3/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	-0.590
2	H	0.198
3	Cl	0.196
4	Cl	0.196

	x	y	z	Total
	-1.256	0.529	0.000	1.363
CHELPG
AIM
ESP

	x	y	z
x	4.740	-0.104	0.000
y	-0.104	5.409	0.000
z	0.000	0.000	9.139

<r²>	102.372
(<r²>)^1/2	10.118

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)