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	hartrees
Energy at 0K	-132.627428
Energy at 298.15K	-132.630254
HF Energy	-132.627428
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3246	11.70
2	A'	3371	3225	2.59
3	A'	1814	1735	10.56
4	A'	1374	1315	12.98
5	A'	1091	1044	6.96
6	A'	915	876	30.58
7	A'	595	570	82.25
8	A"	3307	3163	17.92
9	A"	1168	1118	40.74
10	A"	1011	967	17.78
11	A"	809	774	6.87
12	A"	603	577	4.06

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.893	0.000
C2	-0.036	-0.475	0.633
C3	-0.036	-0.475	-0.633
H4	0.925	1.238	0.000
H5	-0.124	-0.899	1.613
H6	-0.124	-0.899	-1.613

	N1	C2	C3	H4	H5	H6
N1		1.5073	1.5073	1.0205	2.4124	2.4124
C2	1.5073		1.2663	2.0628	1.0711	2.2873
C3	1.5073	1.2663		2.0628	2.2873	1.0711
H4	1.0205	2.0628	2.0628		2.8749	2.8749
H5	2.4124	1.0711	2.2873	2.8749		3.2255
H6	2.4124	2.2873	1.0711	2.8749	3.2255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.161	N1	C2	H5	138.027
N1	C3	C2	65.161	N1	C3	H6	138.027
C2	N1	C3	49.678	C2	N1	H4	107.826
C2	C3	H6	156.144	C3	N1	H4	107.826
C3	C2	H5	156.144

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

using model chemistry: wB97X-D/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	-0.357
2	C	-0.246
3	C	-0.246
4	H	0.109
5	H	0.370
6	H	0.370

	x	y	z	Total
	1.128	-1.644	0.000	1.994
CHELPG
AIM
ESP

	x	y	z
x	3.764	0.120	0.000
y	0.120	4.961	0.000
z	0.000	0.000	5.172

<r²>	33.291
(<r²>)^1/2	5.770