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	hartrees
Energy at 0K	-131.825188
Energy at 298.15K	-131.827710
HF Energy	-131.825188
Nuclear repulsion energy	60.529562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3266	1.57
2	A'	2900	2881	87.36
3	A'	1699	1688	3.84
4	A'	1366	1357	10.26
5	A'	963	957	3.90
6	A'	771	766	6.11
7	A'	585	581	82.72
8	A"	3224	3203	5.41
9	A"	1084	1077	28.55
10	A"	918	912	21.91
11	A"	740	735	2.05
12	A"	395	392	2.01

Atom	x (Å)	y (Å)	z (Å)
N1	-0.041	0.982	0.000
C2	-0.041	-0.515	0.646
C3	-0.041	-0.515	-0.646
H4	0.997	1.237	0.000
H5	-0.112	-0.966	1.623
H6	-0.112	-0.966	-1.623

	N1	C2	C3	H4	H5	H6
N1		1.6299	1.6299	1.0686	2.5361	2.5361
C2	1.6299		1.2923	2.1357	1.0781	2.3143
C3	1.6299	1.2923		2.1357	2.3143	1.0781
H4	1.0686	2.1357	2.1357		2.9522	2.9522
H5	2.5361	1.0781	2.3143	2.9522		3.2451
H6	2.5361	2.3143	1.0781	2.9522	3.2451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.643	N1	C2	H5	138.032
N1	C3	C2	66.643	N1	C3	H6	138.032
C2	N1	C3	46.713	C2	N1	H4	102.650
C2	C3	H6	154.911	C3	N1	H4	102.650
C3	C2	H5	154.911

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

using model chemistry: BLYP/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	-0.419
2	C	-0.092
3	C	-0.092
4	H	0.236
5	H	0.184
6	H	0.184

	x	y	z	Total
	1.284	-1.778	0.000	2.193
CHELPG
AIM
ESP

	x	y	z
x	2.033	0.480	0.000
y	0.480	3.629	0.000
z	0.000	0.000	4.296

<r²>	35.526
(<r²>)^1/2	5.960