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	hartrees
Energy at 0K	-132.524879
Energy at 298.15K	-132.527388
HF Energy	-132.524879
Nuclear repulsion energy	61.106293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3283	1.03
2	A'	3015	2992	88.69
3	A'	1714	1701	3.73
4	A'	1342	1331	9.36
5	A'	974	966	1.99
6	A'	784	778	13.42
7	A'	572	568	81.51
8	A"	3246	3222	5.36
9	A"	1093	1085	34.21
10	A"	929	922	18.55
11	A"	718	712	4.56
12	A"	388	386	1.93

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.953	0.000
C2	-0.038	-0.505	0.648
C3	-0.038	-0.505	-0.648
H4	0.970	1.270	0.000
H5	-0.125	-0.944	1.631
H6	-0.125	-0.944	-1.631

	N1	C2	C3	H4	H5	H6
N1		1.5958	1.5958	1.0569	2.5037	2.5037
C2	1.5958		1.2967	2.1417	1.0802	2.3233
C3	1.5958	1.2967		2.1417	2.3233	1.0802
H4	1.0569	2.1417	2.1417		2.9603	2.9603
H5	2.5037	1.0802	2.3233	2.9603		3.2629
H6	2.5037	2.3233	1.0802	2.9603	3.2629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.029	N1	C2	H5	137.828
N1	C3	C2	66.029	N1	C3	H6	137.828
C2	N1	C3	47.942	C2	N1	H4	105.887
C2	C3	H6	155.518	C3	N1	H4	105.887
C3	C2	H5	155.518

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	-0.478
2	C	-0.030
3	C	-0.030
4	H	0.244
5	H	0.147
6	H	0.147

	x	y	z	Total
	1.365	-1.901	0.000	2.340
CHELPG
AIM
ESP

	x	y	z
x	2.279	0.482	0.000
y	0.482	3.900	0.000
z	0.000	0.000	4.523

<r²>	35.080
(<r²>)^1/2	5.923