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	hartrees
Energy at 0K	-132.460312
Energy at 298.15K	-132.463085
HF Energy	-132.460312
Nuclear repulsion energy	63.353269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3237	1.34
2	A'	3314	3159	41.74
3	A'	1830	1744	4.11
4	A'	1412	1346	12.80
5	A'	1113	1061	3.84
6	A'	918	875	22.19
7	A'	572	545	75.72
8	A"	3334	3177	9.06
9	A"	1194	1138	40.64
10	A"	975	929	14.63
11	A"	751	716	6.20
12	A"	596	568	4.69

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.892	0.000
C2	-0.036	-0.474	0.638
C3	-0.036	-0.474	-0.638
H4	0.937	1.229	0.000
H5	-0.127	-0.892	1.626
H6	-0.127	-0.892	-1.626

	N1	C2	C3	H4	H5	H6
N1		1.5072	1.5072	1.0300	2.4155	2.4155
C2	1.5072		1.2756	2.0623	1.0770	2.3040
C3	1.5072	1.2756		2.0623	2.3040	1.0770
H4	1.0300	2.0623	2.0623		2.8768	2.8768
H5	2.4155	1.0770	2.3040	2.8768		3.2520
H6	2.4155	2.3040	1.0770	2.8768	3.2520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.965	N1	C2	H5	137.754
N1	C3	C2	64.965	N1	C3	H6	137.754
C2	N1	C3	50.071	C2	N1	H4	107.250
C2	C3	H6	156.571	C3	N1	H4	107.250
C3	C2	H5	156.571

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	-0.563
2	C	-0.072
3	C	-0.072
4	H	0.307
5	H	0.200
6	H	0.200

	x	y	z	Total
	1.258	-1.701	0.000	2.115
CHELPG
AIM
ESP

	x	y	z
x	2.225	0.414	0.000
y	0.414	3.576	0.000
z	0.000	0.000	4.461

<r²>	33.133
(<r²>)^1/2	5.756