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	hartrees
Energy at 0K	-132.633824
Energy at 298.15K	-132.636419
HF Energy	-132.633824
Nuclear repulsion energy	62.553191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3251	1.18
2	A'	3188	3178	26.14
3	A'	1730	1724	10.14
4	A'	1332	1327	9.97
5	A'	1000	996	1.53
6	A'	835	832	25.16
7	A'	543	541	73.05
8	A"	3201	3191	10.22
9	A"	1108	1105	37.81
10	A"	935	932	19.22
11	A"	729	726	4.31
12	A"	453	451	2.14

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.916	0.000
C2	-0.037	-0.486	0.639
C3	-0.037	-0.486	-0.639
H4	0.942	1.247	0.000
H5	-0.117	-0.914	1.625
H6	-0.117	-0.914	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.5416	1.5416	1.0336	2.4490	2.4490
C2	1.5416		1.2788	2.0911	1.0774	2.3058
C3	1.5416	1.2788		2.0911	2.3058	1.0774
H4	1.0336	2.0911	2.0911		2.9041	2.9041
H5	2.4490	1.0774	2.3058	2.9041		3.2500
H6	2.4490	2.3058	1.0774	2.9041	3.2500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.496	N1	C2	H5	137.789
N1	C3	C2	65.496	N1	C3	H6	137.789
C2	N1	C3	49.008	C2	N1	H4	106.930
C2	C3	H6	156.177	C3	N1	H4	106.930
C3	C2	H5	156.177

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.309
2	C	-0.293
3	C	-0.293
4	H	0.082
5	H	0.406
6	H	0.406

	x	y	z	Total
	1.085	-1.620	0.000	1.950
CHELPG
AIM
ESP

	x	y	z
x	4.034	0.140	0.000
y	0.140	5.400	0.000
z	0.000	0.000	5.465

<r²>	34.307
(<r²>)^1/2	5.857