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	hartrees
Energy at 0K	-1427.999844
Energy at 298.15K	-1428.000608
HF Energy	-1427.999844
Nuclear repulsion energy	254.089695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	541	516	3.01
2	A₁	302	288	0.47
3	E	496	473	178.93
3	E	496	473	179.01
4	E	216	206	5.24
4	E	216	206	5.25

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.614
Cl2	0.000	1.732	-0.084
Cl3	1.500	-0.866	-0.084
Cl4	-1.500	-0.866	-0.084

	N1	Cl2	Cl3	Cl4
N1		1.8675	1.8675	1.8675
Cl2	1.8675		3.0000	3.0000
Cl3	1.8675	3.0000		3.0000
Cl4	1.8675	3.0000	3.0000

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	Cl3	106.878		Cl2	N1	Cl4	106.878
Cl3	N1	Cl4	106.878

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

using model chemistry: PBEPBE/3-21G*

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	-0.269
2	Cl	0.090
3	Cl	0.090
4	Cl	0.090

	x	y	z	Total
	0.000	0.000	-0.473	0.473
CHELPG
AIM
ESP

<r²>	182.574
(<r²>)^1/2	13.512

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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