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	hartrees
Energy at 0K	-131.709303
Energy at 298.15K	-131.712054
HF Energy	-131.709303
Nuclear repulsion energy	61.670411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3408	3273	4.03
2	A'	3147	3023	45.17
3	A'	1768	1698	3.67
4	A'	1412	1357	17.13
5	A'	1020	979	4.01
6	A'	841	808	12.05
7	A'	642	616	106.58
8	A"	3342	3209	15.20
9	A"	1157	1111	36.44
10	A"	982	943	17.50
11	A"	816	784	5.93
12	A"	515	495	4.00

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.948	0.000
C2	-0.038	-0.499	0.642
C3	-0.038	-0.499	-0.642
H4	0.969	1.236	0.000
H5	-0.122	-0.941	1.613
H6	-0.122	-0.941	-1.613

	N1	C2	C3	H4	H5	H6
N1		1.5833	1.5833	1.0479	2.4855	2.4855
C2	1.5833		1.2833	2.1067	1.0704	2.2991
C3	1.5833	1.2833		2.1067	2.2991	1.0704
H4	1.0479	2.1067	2.1067		2.9210	2.9210
H5	2.4855	1.0704	2.2991	2.9210		3.2262
H6	2.4855	2.2991	1.0704	2.9210	3.2262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.093	N1	C2	H5	138.158
N1	C3	C2	66.093	N1	C3	H6	138.158
C2	N1	C3	47.815	C2	N1	H4	104.543
C2	C3	H6	155.168	C3	N1	H4	104.543
C3	C2	H5	155.168

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

using model chemistry: PBE1PBE/3-21G

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	-0.494
2	C	-0.132
3	C	-0.132
4	H	0.274
5	H	0.242
6	H	0.242

	x	y	z	Total
	1.409	-1.873	0.000	2.343
CHELPG
AIM
ESP

	x	y	z
x	1.904	0.453	0.000
y	0.453	3.436	0.000
z	0.000	0.000	4.210

<r²>	34.579
(<r²>)^1/2	5.880