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	hartrees
Energy at 0K	-132.455315
Energy at 298.15K	-132.457915
HF Energy	-132.455315
Nuclear repulsion energy	62.596279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3235	0.59
2	A'	3136	3084	60.05
3	A'	1761	1732	3.82
4	A'	1370	1347	8.85
5	A'	1053	1036	0.92
6	A'	867	853	18.22
7	A'	527	518	65.87
8	A"	3230	3177	4.49
9	A"	1144	1126	35.19
10	A"	917	902	15.47
11	A"	683	672	4.95
12	A"	503	495	3.13

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.907	0.000
C2	-0.037	-0.481	0.644
C3	-0.037	-0.481	-0.644
H4	0.956	1.230	0.000
H5	-0.129	-0.905	1.638
H6	-0.129	-0.905	-1.638

	N1	C2	C3	H4	H5	H6
N1		1.5296	1.5296	1.0440	2.4448	2.4448
C2	1.5296		1.2877	2.0802	1.0854	2.3233
C3	1.5296	1.2877		2.0802	2.3233	1.0854
H4	1.0440	2.0802	2.0802		2.9023	2.9023
H5	2.4448	1.0854	2.3233	2.9023		3.2769
H6	2.4448	2.3233	1.0854	2.9023	3.2769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.107	N1	C2	H5	137.784
N1	C3	C2	65.107	N1	C3	H6	137.784
C2	N1	C3	49.787	C2	N1	H4	106.326
C2	C3	H6	156.393	C3	N1	H4	106.326
C3	C2	H5	156.393

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

using model chemistry: PBEPBEultrafine/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	-0.525
2	C	-0.051
3	C	-0.051
4	H	0.286
5	H	0.170
6	H	0.170

	x	y	z	Total
	1.202	-1.651	0.000	2.042
CHELPG
AIM
ESP

	x	y	z
x	2.321	0.443	0.000
y	0.443	3.695	0.000
z	0.000	0.000	4.560

<r²>	33.706
(<r²>)^1/2	5.806