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	hartrees
Energy at 0K	-131.828928
Energy at 298.15K	-131.831935
HF Energy	-131.828928
Nuclear repulsion energy	64.302307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3286	12.64
2	A'	3519	3202	2.34
3	A'	1925	1752	10.89
4	A'	1479	1346	20.90
5	A'	1175	1069	14.72
6	A'	1000	910	37.03
7	A'	686	624	93.65
8	A"	3448	3138	19.70
9	A"	1264	1150	47.96
10	A"	1112	1012	17.30
11	A"	903	822	8.30
12	A"	702	639	6.30

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.881	0.000
C2	-0.036	-0.470	0.626
C3	-0.036	-0.470	-0.626
H4	0.903	1.239	0.000
H5	-0.107	-0.882	1.602
H6	-0.107	-0.882	-1.602

	N1	C2	C3	H4	H5	H6
N1		1.4886	1.4886	1.0046	2.3829	2.3829
C2	1.4886		1.2512	2.0474	1.0621	2.2665
C3	1.4886	1.2512		2.0474	2.2665	1.0621
H4	1.0046	2.0474	2.0474		2.8430	2.8430
H5	2.3829	1.0621	2.2665	2.8430		3.2041
H6	2.3829	2.2665	1.0621	2.8430	3.2041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.148	N1	C2	H5	137.580
N1	C3	C2	65.148	N1	C3	H6	137.580
C2	N1	C3	49.703	C2	N1	H4	108.855
C2	C3	H6	156.826	C3	N1	H4	108.855
C3	C2	H5	156.826

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

using model chemistry: HF/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	-0.290
2	C	-0.093
3	C	-0.093
4	H	0.136
5	H	0.170
6	H	0.170

	x	y	z	Total
	1.181	-1.703	0.000	2.072
CHELPG
AIM
ESP

	x	y	z
x	2.899	0.266	0.000
y	0.266	4.069	0.000
z	0.000	0.000	4.776

<r²>	32.737
(<r²>)^1/2	5.722