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	hartrees
Energy at 0K	-132.675526
Energy at 298.15K	-132.678262
HF Energy	-132.675526
Nuclear repulsion energy	63.258176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3345	3234	1.50
2	A'	3315	3204	24.22
3	A'	1792	1733	7.39
4	A'	1381	1335	14.56
5	A'	1056	1021	2.61
6	A'	889	859	26.81
7	A'	571	552	74.56
8	A"	3283	3174	12.57
9	A"	1159	1120	40.56
10	A"	981	949	18.47
11	A"	772	746	5.10
12	A"	534	516	3.68

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.902	0.000
C2	-0.037	-0.478	0.634
C3	-0.037	-0.478	-0.634
H4	0.931	1.235	0.000
H5	-0.117	-0.903	1.615
H6	-0.117	-0.903	-1.615

	N1	C2	C3	H4	H5	H6
N1		1.5189	1.5189	1.0240	2.4230	2.4230
C2	1.5189		1.2687	2.0681	1.0714	2.2902
C3	1.5189	1.2687		2.0681	2.2902	1.0714
H4	1.0240	2.0681	2.0681		2.8775	2.8775
H5	2.4230	1.0714	2.2902	2.8775		3.2295
H6	2.4230	2.2902	1.0714	2.8775	3.2295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.315	N1	C2	H5	137.923
N1	C3	C2	65.315	N1	C3	H6	137.923
C2	N1	C3	49.371	C2	N1	H4	107.228
C2	C3	H6	156.211	C3	N1	H4	107.228
C3	C2	H5	156.211

All results from a given calculation for CHNHCH (1H-Azirine)

using model chemistry: B3LYPultrafine/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	-0.270
2	C	-0.055
3	C	-0.055
4	H	0.128
5	H	0.125
6	H	0.125

	x	y	z	Total
	1.111	-1.616	0.000	1.961
CHELPG
AIM
ESP

	x	y	z
x	3.050	0.313	0.000
y	0.313	4.312	0.000
z	0.000	0.000	4.906

<r²>	33.484
(<r²>)^1/2	5.787