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	hartrees
Energy at 0K	-131.870471
Energy at 298.15K	-131.873156
HF Energy	-131.870471
Nuclear repulsion energy	61.365005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3265	3.13
2	A'	3083	2974	60.16
3	A'	1757	1696	4.02
4	A'	1404	1355	14.53
5	A'	1001	966	3.59
6	A'	813	785	9.03
7	A'	626	605	94.14
8	A"	3318	3202	11.38
9	A"	1135	1095	33.45
10	A"	972	938	19.13
11	A"	801	773	4.43
12	A"	469	452	3.02

Atom	x (Å)	y (Å)	z (Å)
N1	-0.039	0.960	0.000
C2	-0.039	-0.505	0.641
C3	-0.039	-0.505	-0.641
H4	0.974	1.239	0.000
H5	-0.117	-0.949	1.612
H6	-0.117	-0.949	-1.612

	N1	C2	C3	H4	H5	H6
N1		1.5991	1.5991	1.0510	2.4995	2.4995
C2	1.5991		1.2823	2.1167	1.0702	2.2975
C3	1.5991	1.2823		2.1167	2.2975	1.0702
H4	1.0510	2.1167	2.1167		2.9288	2.9288
H5	2.4995	1.0702	2.2975	2.9288		3.2235
H6	2.4995	2.2975	1.0702	2.9288	3.2235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.363	N1	C2	H5	138.042
N1	C3	C2	66.363	N1	C3	H6	138.042
C2	N1	C3	47.274	C2	N1	H4	104.094
C2	C3	H6	155.087	C3	N1	H4	104.094
C3	C2	H5	155.087

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

using model chemistry: B3LYP/3-21G

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	-0.465
2	C	-0.104
3	C	-0.104
4	H	0.254
5	H	0.209
6	H	0.209

	x	y	z	Total
	1.368	-1.856	0.000	2.306
CHELPG
AIM
ESP

	x	y	z
x	1.927	0.469	0.000
y	0.469	3.506	0.000
z	0.000	0.000	4.219

<r²>	34.838
(<r²>)^1/2	5.902