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	hartrees
Energy at 0K	-132.635028
Energy at 298.15K	-132.637606
HF Energy	-132.635028
Nuclear repulsion energy	62.546944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3264	0.94
2	A'	3185	3185	31.52
3	A'	1730	1730	8.60
4	A'	1339	1339	10.33
5	A'	1003	1003	0.84
6	A'	836	836	23.32
7	A'	537	537	75.08
8	A"	3207	3207	8.95
9	A"	1113	1113	36.81
10	A"	928	928	18.55
11	A"	722	722	4.98
12	A"	450	450	2.85

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.917	0.000
C2	-0.037	-0.486	0.640
C3	-0.037	-0.486	-0.640
H4	0.945	1.243	0.000
H5	-0.121	-0.914	1.625
H6	-0.121	-0.914	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.5414	1.5414	1.0342	2.4497	2.4497
C2	1.5414		1.2793	2.0880	1.0782	2.3068
C3	1.5414	1.2793		2.0880	2.3068	1.0782
H4	1.0342	2.0880	2.0880		2.9034	2.9034
H5	2.4497	1.0782	2.3068	2.9034		3.2509
H6	2.4497	2.3068	1.0782	2.9034	3.2509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.482	N1	C2	H5	137.808
N1	C3	C2	65.482	N1	C3	H6	137.808
C2	N1	C3	49.035	C2	N1	H4	106.662
C2	C3	H6	156.113	C3	N1	H4	106.662
C3	C2	H5	156.113

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

using model chemistry: BLYP/Def2TZVPP

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	-0.348
2	C	-0.106
3	C	-0.106
4	H	0.137
5	H	0.211
6	H	0.211

	x	y	z	Total
	1.087	-1.619	0.000	1.950
CHELPG
AIM
ESP

	x	y	z
x	3.376	0.310	0.000
y	0.310	4.692	0.000
z	0.000	0.000	5.172

<r²>	34.186
(<r²>)^1/2	5.847