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	hartrees
Energy at 0K	-132.595359
Energy at 298.15K	-132.598005
HF Energy	-132.595359
Nuclear repulsion energy	63.008757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3247	0.50
2	A'	3219	3175	33.89
3	A'	1752	1728	8.01
4	A'	1358	1339	10.29
5	A'	1029	1015	1.82
6	A'	859	847	25.40
7	A'	540	533	74.06
8	A"	3233	3189	7.22
9	A"	1137	1122	37.27
10	A"	938	926	17.28
11	A"	726	716	5.08
12	A"	508	501	3.59

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.903	0.000
C2	-0.037	-0.479	0.639
C3	-0.037	-0.479	-0.639
H4	0.939	1.233	0.000
H5	-0.122	-0.902	1.625
H6	-0.122	-0.902	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.5225	1.5225	1.0301	2.4300	2.4300
C2	1.5225		1.2770	2.0717	1.0765	2.3040
C3	1.5225	1.2770		2.0717	2.3040	1.0765
H4	1.0301	2.0717	2.0717		2.8855	2.8855
H5	2.4300	1.0765	2.3040	2.8855		3.2496
H6	2.4300	2.3040	1.0765	2.8855	3.2496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.204	N1	C2	H5	137.796
N1	C3	C2	65.204	N1	C3	H6	137.796
C2	N1	C3	49.592	C2	N1	H4	106.924
C2	C3	H6	156.376	C3	N1	H4	106.924
C3	C2	H5	156.376

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

using model chemistry: B97D3/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	-0.335
2	C	-0.057
3	C	-0.057
4	H	0.143
5	H	0.153
6	H	0.153

	x	y	z	Total
	1.080	-1.566	0.000	1.902
CHELPG
AIM
ESP

	x	y	z
x	3.344	0.298	0.000
y	0.298	4.588	0.000
z	0.000	0.000	5.109

<r²>	33.667
(<r²>)^1/2	5.802