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	hartrees
Energy at 0K	-132.578076
Energy at 298.15K	-132.580876
HF Energy	-132.578076
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3389	2.44
2	A'	3369	3369	33.31
3	A'	1831	1831	4.53
4	A'	1391	1391	15.10
5	A'	1108	1108	3.49
6	A'	917	917	23.15
7	A'	587	587	76.23
8	A"	3327	3327	11.50
9	A"	1184	1184	42.03
10	A"	999	999	14.38
11	A"	781	781	6.92
12	A"	603	603	4.63

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.896	0.000
C2	-0.036	-0.475	0.637
C3	-0.036	-0.475	-0.637
H4	0.936	1.229	0.000
H5	-0.127	-0.900	1.620
H6	-0.127	-0.900	-1.620

	N1	C2	C3	H4	H5	H6
N1		1.5125	1.5125	1.0276	2.4207	2.4207
C2	1.5125		1.2743	2.0633	1.0748	2.2989
C3	1.5125	1.2743		2.0633	2.2989	1.0748
H4	1.0276	2.0633	2.0633		2.8791	2.8791
H5	2.4207	1.0748	2.2989	2.8791		3.2409
H6	2.4207	2.2989	1.0748	2.8791	3.2409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.087	N1	C2	H5	138.017
N1	C3	C2	65.087	N1	C3	H6	138.017
C2	N1	C3	49.827	C2	N1	H4	107.086
C2	C3	H6	156.189	C3	N1	H4	107.086
C3	C2	H5	156.189

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

using model chemistry: wB97X-D/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	-0.514
2	C	-0.030
3	C	-0.030
4	H	0.249
5	H	0.162
6	H	0.162

	x	y	z	Total
	1.252	-1.752	0.000	2.154
CHELPG
AIM
ESP

	x	y	z
x	2.243	0.412	0.000
y	0.412	3.621	0.000
z	0.000	0.000	4.518

<r²>	33.150
(<r²>)^1/2	5.758