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	hartrees
Energy at 0K	-1435.367991
Energy at 298.15K	-1435.369092
HF Energy	-1435.367991
Nuclear repulsion energy	266.139403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	543	526	0.00
2	A₁	352	341	0.28
3	E	617	598	86.86
3	E	617	598	86.84
4	E	255	247	1.36
4	E	255	247	1.36

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.559
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		1.7757	1.7757	1.7757
Cl2	1.7757		2.8719	2.8719
Cl3	1.7757	2.8719		2.8719
Cl4	1.7757	2.8719	2.8719

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	Cl3	107.929		Cl2	N1	Cl4	107.929
Cl3	N1	Cl4	107.929

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

using model chemistry: B3LYP/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	-0.169
2	Cl	0.056
3	Cl	0.056
4	Cl	0.056

	x	y	z	Total
	0.000	0.000	-0.403	0.403
CHELPG
AIM
ESP

	x	y	z
x	9.205	0.000	0.000
y	0.000	9.205	-0.000
z	0.000	-0.000	5.120

<r²>	169.054
(<r²>)^1/2	13.002

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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