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	hartrees
Energy at 0K	-132.466560
Energy at 298.15K	-132.469179
HF Energy	-132.466560
Nuclear repulsion energy	62.403444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3261	0.85
2	A'	3131	3113	50.02
3	A'	1751	1741	4.33
4	A'	1338	1330	7.76
5	A'	1035	1029	0.74
6	A'	855	850	18.22
7	A'	533	530	58.94
8	A"	3218	3199	10.07
9	A"	1125	1118	33.26
10	A"	908	903	16.76
11	A"	710	706	2.23
12	A"	497	495	3.60

Atom	x (Å)	y (Å)	z (Å)
N1	-0.039	0.911	0.000
C2	-0.039	-0.481	0.646
C3	-0.039	-0.481	-0.646
H4	0.962	1.218	0.000
H5	-0.110	-0.912	1.645
H6	-0.110	-0.912	-1.645

	N1	C2	C3	H4	H5	H6
N1		1.5342	1.5342	1.0472	2.4565	2.4565
C2	1.5342		1.2920	2.0746	1.0906	2.3325
C3	1.5342	1.2920		2.0746	2.3325	1.0906
H4	1.0472	2.0746	2.0746		2.8969	2.8969
H5	2.4565	1.0906	2.3325	2.8969		3.2904
H6	2.4565	2.3325	1.0906	2.8969	3.2904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.098	N1	C2	H5	138.109
N1	C3	C2	65.098	N1	C3	H6	138.109
C2	N1	C3	49.804	C2	N1	H4	105.407
C2	C3	H6	156.375	C3	N1	H4	105.407
C3	C2	H5	156.375

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

using model chemistry: PBEPBE/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	-0.193
2	C	0.046
3	C	0.046
4	H	0.094
5	H	0.004
6	H	0.004

	x	y	z	Total
	1.111	-1.494	0.000	1.861
CHELPG
AIM
ESP

	x	y	z
x	2.502	0.424	0.000
y	0.424	3.825	0.000
z	0.000	0.000	4.777

<r²>	33.895
(<r²>)^1/2	5.822