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	hartrees
Energy at 0K	-132.512952
Energy at 298.15K	-132.515748
HF Energy	-132.512952
Nuclear repulsion energy	63.553891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3233	2.20
2	A'	3358	3227	20.46
3	A'	1809	1739	6.78
4	A'	1387	1333	14.78
5	A'	1091	1048	5.76
6	A'	912	876	27.82
7	A'	578	556	76.62
8	A"	3301	3172	15.39
9	A"	1175	1129	41.33
10	A"	984	946	17.33
11	A"	782	751	5.10
12	A"	593	570	4.91

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.891	0.000
C2	-0.036	-0.473	0.635
C3	-0.036	-0.473	-0.635
H4	0.930	1.228	0.000
H5	-0.119	-0.895	1.618
H6	-0.119	-0.895	-1.618

	N1	C2	C3	H4	H5	H6
N1		1.5046	1.5046	1.0231	2.4116	2.4116
C2	1.5046		1.2691	2.0564	1.0732	2.2930
C3	1.5046	1.2691		2.0564	2.2930	1.0732
H4	1.0231	2.0564	2.0564		2.8681	2.8681
H5	2.4116	1.0732	2.2930	2.8681		3.2353
H6	2.4116	2.2930	1.0732	2.8681	3.2353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.054	N1	C2	H5	138.006
N1	C3	C2	65.054	N1	C3	H6	138.006
C2	N1	C3	49.892	C2	N1	H4	107.356
C2	C3	H6	156.351	C3	N1	H4	107.356
C3	C2	H5	156.351

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.252
2	C	-0.069
3	C	-0.069
4	H	0.127
5	H	0.131
6	H	0.131

	x	y	z	Total
	1.110	-1.567	0.000	1.921
CHELPG
AIM
ESP

	x	y	z
x	3.033	0.302	0.000
y	0.302	4.235	0.000
z	0.000	0.000	4.875

<r²>	33.169
(<r²>)^1/2	5.759