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	hartrees
Energy at 0K	-132.659587
Energy at 298.15K	-132.662315
HF Energy	-132.659587
Nuclear repulsion energy	63.122137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3345	3234	1.21
2	A'	3303	3194	32.98
3	A'	1790	1730	5.78
4	A'	1377	1332	12.91
5	A'	1059	1024	1.71
6	A'	890	861	26.16
7	A'	571	552	81.29
8	A"	3283	3174	12.08
9	A"	1162	1123	41.46
10	A"	973	940	16.45
11	A"	767	742	6.35
12	A"	530	513	4.74

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.904	0.000
C2	-0.036	-0.479	0.636
C3	-0.036	-0.479	-0.636
H4	0.938	1.229	0.000
H5	-0.127	-0.901	1.619
H6	-0.127	-0.901	-1.619

	N1	C2	C3	H4	H5	H6
N1		1.5224	1.5224	1.0267	2.4263	2.4263
C2	1.5224		1.2720	2.0668	1.0733	2.2956
C3	1.5224	1.2720		2.0668	2.2956	1.0733
H4	1.0267	2.0668	2.0668		2.8798	2.8798
H5	2.4263	1.0733	2.2956	2.8798		3.2372
H6	2.4263	2.2956	1.0733	2.8798	3.2372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.307	N1	C2	H5	137.708
N1	C3	C2	65.307	N1	C3	H6	137.708
C2	N1	C3	49.385	C2	N1	H4	106.734
C2	C3	H6	156.280	C3	N1	H4	106.734
C3	C2	H5	156.280

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

using model chemistry: B3LYP/6-311G**

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	-0.347
2	C	-0.033
3	C	-0.033
4	H	0.185
5	H	0.114
6	H	0.114

	x	y	z	Total
	1.184	-1.664	0.000	2.042
CHELPG
AIM
ESP

	x	y	z
x	2.599	0.379	0.000
y	0.379	3.921	0.000
z	0.000	0.000	4.691

<r²>	33.506
(<r²>)^1/2	5.788