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	hartrees
Energy at 0K	-130.897247
Energy at 298.15K	-130.900049
HF Energy	-130.897247
Nuclear repulsion energy	61.606461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3174	17.03
2	A'	3313	2932	65.18
3	A'	1892	1674	0.45
4	A'	1513	1339	12.07
5	A'	1193	1055	0.97
6	A'	954	844	0.21
7	A'	647	573	39.90
8	A"	3501	3098	97.19
9	A"	1250	1106	26.41
10	A"	1054	933	15.13
11	A"	840	743	0.72
12	A"	765	677	1.15

Atom	x (Å)	y (Å)	z (Å)
N1	-0.046	0.936	0.000
C2	-0.046	-0.486	0.648
C3	-0.046	-0.486	-0.648
H4	1.010	1.206	0.000
H5	-0.072	-0.965	1.629
H6	-0.072	-0.965	-1.629

	N1	C2	C3	H4	H5	H6
N1		1.5627	1.5627	1.0895	2.5037	2.5037
C2	1.5627		1.2955	2.0964	1.0920	2.3264
C3	1.5627	1.2955		2.0964	2.3264	1.0920
H4	1.0895	2.0964	2.0964		2.9215	2.9215
H5	2.5037	1.0920	2.3264	2.9215		3.2571
H6	2.5037	2.3264	1.0920	2.9215	3.2571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.512	N1	C2	H5	140.514
N1	C3	C2	65.512	N1	C3	H6	140.514
C2	N1	C3	48.976	C2	N1	H4	102.994
C2	C3	H6	153.920	C3	N1	H4	102.994
C3	C2	H5	153.920

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

using model chemistry: B3PW91/STO-3G

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	-0.245
2	C	-0.061
3	C	-0.061
4	H	0.132
5	H	0.118
6	H	0.118

	x	y	z	Total
	1.227	-1.505	0.000	1.942
CHELPG
AIM
ESP

	x	y	z
x	1.063	0.413	0.000
y	0.413	2.047	0.000
z	0.000	0.000	2.736

<r²>	33.789
(<r²>)^1/2	5.813