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	hartrees
Energy at 0K	-132.577610
Energy at 298.15K	-132.580171
HF Energy	-132.577610
Nuclear repulsion energy	62.231673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3247	0.51
2	A'	3124	3100	63.90
3	A'	1746	1732	4.50
4	A'	1345	1335	8.07
5	A'	1021	1013	0.46
6	A'	844	838	15.00
7	A'	531	527	57.29
8	A"	3214	3189	4.57
9	A"	1119	1110	33.76
10	A"	923	916	16.40
11	A"	687	682	3.71
12	A"	455	452	1.58

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.921	0.000
C2	-0.038	-0.487	0.644
C3	-0.038	-0.487	-0.644
H4	0.958	1.232	0.000
H5	-0.116	-0.916	1.635
H6	-0.116	-0.916	-1.635

	N1	C2	C3	H4	H5	H6
N1		1.5484	1.5484	1.0440	2.4607	2.4607
C2	1.5484		1.2874	2.0888	1.0828	2.3199
C3	1.5484	1.2874		2.0888	2.3199	1.0828
H4	1.0440	2.0888	2.0888		2.9056	2.9056
H5	2.4607	1.0828	2.3199	2.9056		3.2695
H6	2.4607	2.3199	1.0828	2.9056	3.2695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.435	N1	C2	H5	137.817
N1	C3	C2	65.435	N1	C3	H6	137.817
C2	N1	C3	49.129	C2	N1	H4	105.711
C2	C3	H6	156.242	C3	N1	H4	105.711
C3	C2	H5	156.242

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

using model chemistry: BLYP/6-31G**

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	-0.460
2	C	0.023
3	C	0.023
4	H	0.216
5	H	0.099
6	H	0.099

	x	y	z	Total
	1.180	-1.674	0.000	2.048
CHELPG
AIM
ESP

	x	y	z
x	2.357	0.451	0.000
y	0.451	3.797	0.000
z	0.000	0.000	4.621

<r²>	34.023
(<r²>)^1/2	5.833