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	hartrees
Energy at 0K	-132.593622
Energy at 298.15K	-132.596283
HF Energy	-132.593622
Nuclear repulsion energy	63.014258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3242	0.67
2	A'	3222	3172	29.20
3	A'	1749	1723	9.48
4	A'	1351	1331	9.90
5	A'	1027	1011	2.96
6	A'	859	846	26.76
7	A'	544	536	73.43
8	A"	3232	3182	8.26
9	A"	1134	1116	38.12
10	A"	942	928	17.80
11	A"	731	720	4.61
12	A"	511	504	2.95

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.902	0.000
C2	-0.037	-0.479	0.639
C3	-0.037	-0.479	-0.639
H4	0.937	1.238	0.000
H5	-0.120	-0.902	1.625
H6	-0.120	-0.902	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.5222	1.5222	1.0296	2.4293	2.4293
C2	1.5222		1.2771	2.0745	1.0760	2.3038
C3	1.5222	1.2771		2.0745	2.3038	1.0760
H4	1.0296	2.0745	2.0745		2.8865	2.8865
H5	2.4293	1.0760	2.3038	2.8865		3.2495
H6	2.4293	2.3038	1.0760	2.8865	3.2495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.198	N1	C2	H5	137.792
N1	C3	C2	65.198	N1	C3	H6	137.792
C2	N1	C3	49.603	C2	N1	H4	107.186
C2	C3	H6	156.426	C3	N1	H4	107.186
C3	C2	H5	156.426

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.273
2	C	-0.227
3	C	-0.227
4	H	0.078
5	H	0.325
6	H	0.325

	x	y	z	Total
	1.075	-1.562	0.000	1.897
CHELPG
AIM
ESP

	x	y	z
x	3.958	0.137	0.000
y	0.137	5.245	0.000
z	0.000	0.000	5.384

<r²>	33.779
(<r²>)^1/2	5.812