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	hartrees
Energy at 0K	-132.567071
Energy at 298.15K	-132.569759
HF Energy	-132.567071
Nuclear repulsion energy	61.963948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3274	2.34
2	A'	3197	3076	58.18
3	A'	1772	1705	3.81
4	A'	1376	1323	13.08
5	A'	1018	979	1.09
6	A'	842	810	19.32
7	A'	612	589	96.09
8	A"	3338	3212	11.42
9	A"	1147	1104	40.09
10	A"	986	949	16.56
11	A"	782	752	7.85
12	A"	478	460	3.27

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.931	0.000
C2	-0.036	-0.495	0.643
C3	-0.036	-0.495	-0.643
H4	0.947	1.274	0.000
H5	-0.132	-0.929	1.619
H6	-0.132	-0.929	-1.619

	N1	C2	C3	H4	H5	H6
N1		1.5646	1.5646	1.0406	2.4684	2.4684
C2	1.5646		1.2869	2.1232	1.0723	2.3059
C3	1.5646	1.2869		2.1232	2.3059	1.0723
H4	1.0406	2.1232	2.1232		2.9393	2.9393
H5	2.4684	1.0723	2.3059	2.9393		3.2382
H6	2.4684	2.3059	1.0723	2.9393	3.2382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.716	N1	C2	H5	138.038
N1	C3	C2	65.716	N1	C3	H6	138.038
C2	N1	C3	48.568	C2	N1	H4	107.463
C2	C3	H6	155.478	C3	N1	H4	107.463
C3	C2	H5	155.478

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

using model chemistry: B3LYP/6-31G

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	-0.520
2	C	-0.048
3	C	-0.048
4	H	0.264
5	H	0.176
6	H	0.176

	x	y	z	Total
	1.434	-1.945	0.000	2.416
CHELPG
AIM
ESP

	x	y	z
x	2.160	0.467	0.000
y	0.467	3.757	0.000
z	0.000	0.000	4.431

<r²>	34.386
(<r²>)^1/2	5.864