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	hartrees
Energy at 0K	-131.937757
Energy at 298.15K	-131.940421
HF Energy	-131.937757
Nuclear repulsion energy	63.506785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3275	3.09
2	A'	3245	3245	16.43
3	A'	1769	1769	5.77
4	A'	1327	1327	13.14
5	A'	1060	1060	5.97
6	A'	872	872	29.76
7	A'	531	531	79.91
8	A"	3214	3214	23.65
9	A"	1136	1136	40.04
10	A"	928	928	16.82
11	A"	743	743	6.94
12	A"	527	527	6.65

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.886	0.000
C2	-0.035	-0.470	0.636
C3	-0.035	-0.470	-0.636
H4	0.937	1.236	0.000
H5	-0.137	-0.899	1.625
H6	-0.137	-0.899	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.4986	1.4986	1.0333	2.4163	2.4163
C2	1.4986		1.2730	2.0644	1.0823	2.3041
C3	1.4986	1.2730		2.0644	2.3041	1.0823
H4	1.0333	2.0644	2.0644		2.8899	2.8899
H5	2.4163	1.0823	2.3041	2.8899		3.2502
H6	2.4163	2.3041	1.0823	2.8899	3.2502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.867	N1	C2	H5	138.288
N1	C3	C2	64.867	N1	C3	H6	138.288
C2	N1	C3	50.266	C2	N1	H4	107.830
C2	C3	H6	155.983	C3	N1	H4	107.830
C3	C2	H5	155.983

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

using model chemistry: LSDA/Def2TZVPP

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	-0.341
2	C	-0.160
3	C	-0.160
4	H	0.152
5	H	0.254
6	H	0.254

	x	y	z	Total
	1.114	-1.552	0.000	1.910
CHELPG
AIM
ESP

	x	y	z
x	3.333	0.305	0.000
y	0.305	4.511	0.000
z	0.000	0.000	5.090

<r²>	33.378
(<r²>)^1/2	5.777