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	hartrees
Energy at 0K	-1435.369077
Energy at 298.15K	-1435.370181
HF Energy	-1435.369077
Nuclear repulsion energy	266.214797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	542	525	0.07
2	A₁	353	342	0.28
3	E	618	599	84.31
3	E	618	599	84.30
4	E	255	247	1.30
4	E	255	247	1.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.557
Cl2	0.000	1.658	-0.077
Cl3	1.436	-0.829	-0.077
Cl4	-1.436	-0.829	-0.077

	N1	Cl2	Cl3	Cl4
N1		1.7749	1.7749	1.7749
Cl2	1.7749		2.8715	2.8715
Cl3	1.7749	2.8715		2.8715
Cl4	1.7749	2.8715	2.8715

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	Cl3	107.980		Cl2	N1	Cl4	107.980
Cl3	N1	Cl4	107.980

All results from a given calculation for NCl₃ (nitrogen trichloride)

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.410
2	Cl	0.137
3	Cl	0.137
4	Cl	0.137

	x	y	z	Total
	0.000	0.000	-0.368	0.368
CHELPG
AIM
ESP

	x	y	z
x	10.095	0.000	0.000
y	0.000	10.096	-0.000
z	0.000	-0.000	6.293

<r²>	169.101
(<r²>)^1/2	13.004

All results from a given calculation for NCl3 (nitrogen trichloride)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for NCl₃ (nitrogen trichloride)