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	hartrees
Energy at 0K	-132.487330
Energy at 298.15K	-132.490027
HF Energy	-132.342109
Nuclear repulsion energy	62.695557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3230	1.38
2	A'	3300	3160	33.03
3	A'	1770	1695	5.46
4	A'	1380	1321	10.95
5	A'	1065	1020	1.24
6	A'	883	845	20.48
7	A'	552	528	64.17
8	A"	3312	3172	14.03
9	A"	1158	1109	36.20
10	A"	962	921	15.87
11	A"	738	707	3.43
12	A"	528	506	3.92

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.907	0.000
C2	-0.038	-0.479	0.644
C3	-0.038	-0.479	-0.644
H4	0.948	1.219	0.000
H5	-0.116	-0.907	1.635
H6	-0.116	-0.907	-1.635

	N1	C2	C3	H4	H5	H6
N1		1.5287	1.5287	1.0339	2.4436	2.4436
C2	1.5287		1.2873	2.0664	1.0825	2.3197
C3	1.5287	1.2873		2.0664	2.3197	1.0825
H4	1.0339	2.0664	2.0664		2.8852	2.8852
H5	2.4436	1.0825	2.3197	2.8852		3.2698
H6	2.4436	2.3197	1.0825	2.8852	3.2698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.099	N1	C2	H5	138.085
N1	C3	C2	65.099	N1	C3	H6	138.085
C2	N1	C3	49.802	C2	N1	H4	105.861
C2	C3	H6	156.310	C3	N1	H4	105.861
C3	C2	H5	156.310

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

using model chemistry: B2PLYP/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	-0.208
2	C	0.039
3	C	0.039
4	H	0.095
5	H	0.018
6	H	0.018

	x	y	z	Total
	1.154	-1.561	0.000	1.941
CHELPG
AIM
ESP

	x	y	z
x	2.397	0.400	0.000
y	0.400	3.736	0.000
z	0.000	0.000	4.647

<r²>	33.748
(<r²>)^1/2	5.809