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	hartrees
Energy at 0K	-132.373655
Energy at 298.15K	-132.376295
HF Energy	-132.269536
Nuclear repulsion energy	61.704080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3418	2.48
2	A'	3245	3245	47.48
3	A'	1740	1740	4.28
4	A'	1377	1377	14.27
5	A'	1024	1024	1.19
6	A'	819	819	18.04
7	A'	597	597	98.71
8	A"	3356	3356	10.80
9	A"	1144	1144	41.49
10	A"	1001	1001	16.58
11	A"	755	755	7.68
12	A"	448	448	2.92

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.938	0.000
C2	-0.035	-0.498	0.646
C3	-0.035	-0.498	-0.646
H4	0.946	1.277	0.000
H5	-0.138	-0.935	1.619
H6	-0.138	-0.935	-1.619

	N1	C2	C3	H4	H5	H6
N1		1.5749	1.5749	1.0377	2.4785	2.4785
C2	1.5749		1.2924	2.1281	1.0718	2.3096
C3	1.5749	1.2924		2.1281	2.3096	1.0718
H4	1.0377	2.1281	2.1281		2.9477	2.9477
H5	2.4785	1.0718	2.3096	2.9477		3.2386
H6	2.4785	2.3096	1.0718	2.9477	3.2386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.775	N1	C2	H5	138.134
N1	C3	C2	65.775	N1	C3	H6	138.134
C2	N1	C3	48.451	C2	N1	H4	107.298
C2	C3	H6	155.217	C3	N1	H4	107.298
C3	C2	H5	155.217

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

using model chemistry: B2PLYP/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	-0.528
2	C	-0.060
3	C	-0.060
4	H	0.268
5	H	0.190
6	H	0.190

	x	y	z	Total
	1.443	-1.974	0.000	2.445
CHELPG
AIM
ESP

	x	y	z
x	2.134	0.458	0.000
y	0.458	3.775	0.000
z	0.000	0.000	4.380

<r²>	34.691
(<r²>)^1/2	5.890