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	hartrees
Energy at 0K	-132.634882
Energy at 298.15K	-132.637591
HF Energy	-132.634882
Nuclear repulsion energy	63.017496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3241	2.20
2	A'	3322	3203	15.89
3	A'	1794	1730	10.27
4	A'	1347	1299	10.61
5	A'	1062	1024	4.14
6	A'	892	860	29.72
7	A'	567	546	94.44
8	A"	3302	3183	15.32
9	A"	1155	1114	49.10
10	A"	968	934	14.83
11	A"	749	722	8.82
12	A"	533	514	5.49

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.901	0.000
C2	-0.035	-0.479	0.639
C3	-0.035	-0.479	-0.639
H4	0.935	1.242	0.000
H5	-0.136	-0.899	1.625
H6	-0.136	-0.899	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.5210	1.5210	1.0285	2.4271	2.4271
C2	1.5210		1.2789	2.0767	1.0760	2.3052
C3	1.5210	1.2789		2.0767	2.3052	1.0760
H4	1.0285	2.0767	2.0767		2.8936	2.8936
H5	2.4271	1.0760	2.3052	2.8936		3.2498
H6	2.4271	2.3052	1.0760	2.8936	3.2498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.139	N1	C2	H5	137.663
N1	C3	C2	65.139	N1	C3	H6	137.663
C2	N1	C3	49.722	C2	N1	H4	107.512
C2	C3	H6	156.329	C3	N1	H4	107.512
C3	C2	H5	156.329

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

using model chemistry: B3LYP/6-31+G**

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	-0.409
2	C	-0.090
3	C	-0.090
4	H	0.270
5	H	0.160
6	H	0.160

	x	y	z	Total
	1.289	-1.763	0.000	2.184
CHELPG
AIM
ESP

	x	y	z
x	3.163	0.143	0.000
y	0.143	4.540	0.000
z	0.000	0.000	5.006

<r²>	33.862
(<r²>)^1/2	5.819