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	hartrees
Energy at 0K	-132.497386
Energy at 298.15K	-132.500178
HF Energy	-132.497386
Nuclear repulsion energy	63.450691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3235	1.87
2	A'	3352	3216	27.41
3	A'	1810	1737	5.27
4	A'	1383	1327	13.09
5	A'	1097	1052	4.30
6	A'	915	877	28.08
7	A'	581	557	84.79
8	A"	3307	3173	15.51
9	A"	1180	1132	42.71
10	A"	980	940	15.08
11	A"	781	749	6.16
12	A"	589	565	6.40

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.893	0.000
C2	-0.036	-0.474	0.636
C3	-0.036	-0.474	-0.636
H4	0.935	1.222	0.000
H5	-0.127	-0.893	1.621
H6	-0.127	-0.893	-1.621

	N1	C2	C3	H4	H5	H6
N1		1.5071	1.5071	1.0251	2.4133	2.4133
C2	1.5071		1.2720	2.0549	1.0743	2.2974
C3	1.5071	1.2720		2.0549	2.2974	1.0743
H4	1.0251	2.0549	2.0549		2.8684	2.8684
H5	2.4133	1.0743	2.2974	2.8684		3.2420
H6	2.4133	2.2974	1.0743	2.8684	3.2420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.039	N1	C2	H5	137.785
N1	C3	C2	65.039	N1	C3	H6	137.785
C2	N1	C3	49.923	C2	N1	H4	106.942
C2	C3	H6	156.473	C3	N1	H4	106.942
C3	C2	H5	156.473

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

using model chemistry: PBE1PBE/6-311G**

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	-0.355
2	C	-0.037
3	C	-0.037
4	H	0.191
5	H	0.118
6	H	0.118

	x	y	z	Total
	1.195	-1.630	0.000	2.021
CHELPG
AIM
ESP

	x	y	z
x	2.585	0.365	0.000
y	0.365	3.844	0.000
z	0.000	0.000	4.672

<r²>	33.188
(<r²>)^1/2	5.761