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	hartrees
Energy at 0K	-131.934440
Energy at 298.15K	-131.937107
HF Energy	-131.934440
Nuclear repulsion energy	63.457460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3235	2.81
2	A'	3230	3195	19.47
3	A'	1769	1750	4.60
4	A'	1334	1320	15.10
5	A'	1058	1047	4.69
6	A'	872	863	29.05
7	A'	528	523	74.56
8	A"	3208	3173	21.89
9	A"	1138	1126	40.90
10	A"	932	922	17.82
11	A"	739	731	5.24
12	A"	522	517	6.03

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.889	0.000
C2	-0.036	-0.471	0.636
C3	-0.036	-0.471	-0.636
H4	0.940	1.231	0.000
H5	-0.130	-0.899	1.626
H6	-0.130	-0.899	-1.626

	N1	C2	C3	H4	H5	H6
N1		1.5011	1.5011	1.0344	2.4183	2.4183
C2	1.5011		1.2726	2.0628	1.0822	2.3041
C3	1.5011	1.2726		2.0628	2.3041	1.0822
H4	1.0344	2.0628	2.0628		2.8856	2.8856
H5	2.4183	1.0822	2.3041	2.8856		3.2513
H6	2.4183	2.3041	1.0822	2.8856	3.2513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.920	N1	C2	H5	138.242
N1	C3	C2	64.920	N1	C3	H6	138.242
C2	N1	C3	50.160	C2	N1	H4	107.457
C2	C3	H6	156.099	C3	N1	H4	107.457
C3	C2	H5	156.099

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

using model chemistry: LSDA/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	-0.251
2	C	-0.069
3	C	-0.069
4	H	0.135
5	H	0.127
6	H	0.127

	x	y	z	Total
	1.108	-1.540	0.000	1.897
CHELPG
AIM
ESP

	x	y	z
x	3.118	0.332	0.000
y	0.332	4.311	0.000
z	0.000	0.000	4.974

<r²>	33.327
(<r²>)^1/2	5.773