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	hartrees
Energy at 0K	-132.642876
Energy at 298.15K	-132.645564
HF Energy	-132.642876
Nuclear repulsion energy	62.892327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3252	2.04
2	A'	3308	3210	18.35
3	A'	1787	1734	10.20
4	A'	1346	1306	12.22
5	A'	1050	1019	4.91
6	A'	885	859	27.76
7	A'	542	526	79.60
8	A"	3289	3192	16.15
9	A"	1143	1109	40.02
10	A"	962	934	17.80
11	A"	724	703	5.17
12	A"	532	516	4.17

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.903	0.000
C2	-0.036	-0.479	0.641
C3	-0.036	-0.479	-0.641
H4	0.935	1.245	0.000
H5	-0.129	-0.906	1.629
H6	-0.129	-0.906	-1.629

	N1	C2	C3	H4	H5	H6
N1		1.5234	1.5234	1.0294	2.4361	2.4361
C2	1.5234		1.2812	2.0799	1.0806	2.3112
C3	1.5234	1.2812		2.0799	2.3112	1.0806
H4	1.0294	2.0799	2.0799		2.9005	2.9005
H5	2.4361	1.0806	2.3112	2.9005		3.2579
H6	2.4361	2.3112	1.0806	2.9005	3.2579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.132	N1	C2	H5	137.986
N1	C3	C2	65.132	N1	C3	H6	137.986
C2	N1	C3	49.735	C2	N1	H4	107.552
C2	C3	H6	156.154	C3	N1	H4	107.552
C3	C2	H5	156.154

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	-0.312
2	C	0.649
3	C	0.649
4	H	-0.047
5	H	-0.470
6	H	-0.470

	x	y	z	Total
	1.102	-1.610	0.000	1.951
CHELPG
AIM
ESP

	x	y	z
x	3.811	0.163	0.000
y	0.163	5.090	0.000
z	0.000	0.000	5.328

<r²>	33.962
(<r²>)^1/2	5.828