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	hartrees
Energy at 0K	-1435.355857
Energy at 298.15K	-1435.357079
HF Energy	-1435.355857
Nuclear repulsion energy	269.386213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	563	540	0.10
2	A₁	365	350	0.24
3	E	678	649	74.64
3	E	678	649	74.66
4	E	264	253	0.62
4	E	264	253	0.62

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.552
Cl2	0.000	1.638	-0.076
Cl3	1.419	-0.819	-0.076
Cl4	-1.419	-0.819	-0.076

	N1	Cl2	Cl3	Cl4
N1		1.7542	1.7542	1.7542
Cl2	1.7542		2.8374	2.8374
Cl3	1.7542	2.8374		2.8374
Cl4	1.7542	2.8374	2.8374

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	Cl3	107.944		Cl2	N1	Cl4	107.944
Cl3	N1	Cl4	107.944

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

using model chemistry: mPW1PW91/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	-0.392
2	Cl	0.131
3	Cl	0.131
4	Cl	0.131

	x	y	z	Total
	0.000	0.000	-0.374	0.374
CHELPG
AIM
ESP

	x	y	z
x	9.607	0.000	0.000
y	0.000	9.607	-0.000
z	0.000	-0.000	6.055

<r²>	165.509
(<r²>)^1/2	12.865

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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