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	hartrees
Energy at 0K	-132.618588
Energy at 298.15K	-132.621388
HF Energy	-132.618588
Nuclear repulsion energy	63.717685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3376	19.28
2	A'	3375	3375	0.48
3	A'	1812	1812	7.90
4	A'	1380	1380	13.13
5	A'	1093	1093	7.05
6	A'	913	913	27.48
7	A'	583	583	79.17
8	A"	3313	3313	15.16
9	A"	1174	1174	40.04
10	A"	985	985	16.24
11	A"	789	789	6.11
12	A"	605	605	4.76

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.888	0.000
C2	-0.036	-0.472	0.634
C3	-0.036	-0.472	-0.634
H4	0.925	1.229	0.000
H5	-0.123	-0.891	1.614
H6	-0.123	-0.891	-1.614

	N1	C2	C3	H4	H5	H6
N1		1.4999	1.4999	1.0200	2.4037	2.4037
C2	1.4999		1.2671	2.0540	1.0703	2.2884
C3	1.4999	1.2671		2.0540	2.2884	1.0703
H4	1.0200	2.0540	2.0540		2.8637	2.8637
H5	2.4037	1.0703	2.2884	2.8637		3.2290
H6	2.4037	2.2884	1.0703	2.8637	3.2290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.015	N1	C2	H5	137.904
N1	C3	C2	65.015	N1	C3	H6	137.904
C2	N1	C3	49.970	C2	N1	H4	107.671
C2	C3	H6	156.427	C3	N1	H4	107.671
C3	C2	H5	156.427

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

using model chemistry: B1B95/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	-0.357
2	C	-0.097
3	C	-0.097
4	H	0.155
5	H	0.198
6	H	0.198

	x	y	z	Total
	1.118	-1.584	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	3.199	0.280	0.000
y	0.280	4.385	0.000
z	0.000	0.000	4.946

<r²>	33.095
(<r²>)^1/2	5.753