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	hartrees
Energy at 0K	-132.512197
Energy at 298.15K	-132.514934
HF Energy	-132.346746
Nuclear repulsion energy	63.121475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3244	1.34
2	A'	3351	3200	23.68
3	A'	1777	1697	5.41
4	A'	1395	1332	13.23
5	A'	1074	1026	1.54
6	A'	902	861	21.72
7	A'	584	558	62.37
8	A"	3335	3185	14.02
9	A"	1165	1113	37.60
10	A"	971	928	16.43
11	A"	736	703	3.80
12	A"	550	525	1.80

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.902	0.000
C2	-0.038	-0.479	0.638
C3	-0.038	-0.479	-0.638
H4	0.936	1.225	0.000
H5	-0.109	-0.896	1.622
H6	-0.109	-0.896	-1.622

	N1	C2	C3	H4	H5	H6
N1		1.5215	1.5215	1.0255	2.4226	2.4226
C2	1.5215		1.2755	2.0633	1.0712	2.2989
C3	1.5215	1.2755		2.0633	2.2989	1.0712
H4	1.0255	2.0633	2.0633		2.8667	2.8667
H5	2.4226	1.0712	2.2989	2.8667		3.2440
H6	2.4226	2.2989	1.0712	2.8667	3.2440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.219	N1	C2	H5	137.588
N1	C3	C2	65.219	N1	C3	H6	137.588
C2	N1	C3	49.563	C2	N1	H4	106.585
C2	C3	H6	156.761	C3	N1	H4	106.585
C3	C2	H5	156.761

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.391
2	C	-0.098
3	C	-0.098
4	H	0.229
5	H	0.179
6	H	0.179

	x	y	z	Total
	1.146	-1.624	0.000	1.988
CHELPG
AIM
ESP

	x	y	z
x	2.492	0.365	0.000
y	0.365	3.816	0.000
z	0.000	0.000	4.515

<r²>	33.321
(<r²>)^1/2	5.772