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	hartrees
Energy at 0K	-132.405491
Energy at 298.15K	-132.408260
HF Energy	-132.405491
Nuclear repulsion energy	62.344596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3435	3284	3.13
2	A'	3261	3117	44.38
3	A'	1790	1711	3.44
4	A'	1387	1325	14.95
5	A'	1042	996	0.87
6	A'	877	838	23.96
7	A'	629	601	109.48
8	A"	3370	3221	15.43
9	A"	1174	1122	43.30
10	A"	1002	958	15.57
11	A"	804	769	9.20
12	A"	536	512	4.71

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.919	0.000
C2	-0.035	-0.488	0.643
C3	-0.035	-0.488	-0.643
H4	0.939	1.272	0.000
H5	-0.134	-0.920	1.619
H6	-0.134	-0.920	-1.619

	N1	C2	C3	H4	H5	H6
N1		1.5471	1.5471	1.0369	2.4521	2.4521
C2	1.5471		1.2864	2.1126	1.0717	2.3053
C3	1.5471	1.2864		2.1126	2.3053	1.0717
H4	1.0369	2.1126	2.1126		2.9290	2.9290
H5	2.4521	1.0717	2.3053	2.9290		3.2383
H6	2.4521	2.3053	1.0717	2.9290	3.2383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.433	N1	C2	H5	138.164
N1	C3	C2	65.433	N1	C3	H6	138.164
C2	N1	C3	49.133	C2	N1	H4	108.055
C2	C3	H6	155.592	C3	N1	H4	108.055
C3	C2	H5	155.592

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

using model chemistry: PBE1PBE/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	-0.551
2	C	-0.079
3	C	-0.079
4	H	0.286
5	H	0.211
6	H	0.211

	x	y	z	Total
	1.469	-1.931	0.000	2.426
CHELPG
AIM
ESP

	x	y	z
x	2.136	0.447	0.000
y	0.447	3.676	0.000
z	0.000	0.000	4.407

<r²>	34.066
(<r²>)^1/2	5.837