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	hartrees
Energy at 0K	-132.630205
Energy at 298.15K	-132.632798
HF Energy	-132.630205
Nuclear repulsion energy	62.577273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3241	1.23
2	A'	3194	3177	21.12
3	A'	1730	1721	10.21
4	A'	1329	1321	10.53
5	A'	1003	998	1.72
6	A'	838	834	25.36
7	A'	539	536	76.55
8	A"	3200	3182	10.49
9	A"	1110	1104	39.07
10	A"	934	929	19.12
11	A"	727	723	4.54
12	A"	457	454	2.41

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.915	0.000
C2	-0.037	-0.486	0.639
C3	-0.037	-0.486	-0.639
H4	0.942	1.247	0.000
H5	-0.120	-0.914	1.625
H6	-0.120	-0.914	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.5400	1.5400	1.0342	2.4483	2.4483
C2	1.5400		1.2788	2.0908	1.0780	2.3062
C3	1.5400	1.2788		2.0908	2.3062	1.0780
H4	1.0342	2.0908	2.0908		2.9051	2.9051
H5	2.4483	1.0780	2.3062	2.9051		3.2505
H6	2.4483	2.3062	1.0780	2.9051	3.2505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.470	N1	C2	H5	137.818
N1	C3	C2	65.470	N1	C3	H6	137.818
C2	N1	C3	49.060	C2	N1	H4	106.975
C2	C3	H6	156.140	C3	N1	H4	106.975
C3	C2	H5	156.140

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.623
2	C	-0.002
3	C	-0.002
4	H	0.194
5	H	0.216
6	H	0.216

	x	y	z	Total
	1.105	-1.629	0.000	1.969
CHELPG
AIM
ESP

	x	y	z
x	3.798	0.134	0.000
y	0.134	5.228	0.000
z	0.000	0.000	5.301

<r²>	34.278
(<r²>)^1/2	5.855