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	hartrees
Energy at 0K	-130.929013
Energy at 298.15K	-130.931891
HF Energy	-130.929013
Nuclear repulsion energy	62.108149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3640	19.23
2	A'	3412	3412	47.36
3	A'	1943	1943	0.58
4	A'	1543	1543	14.23
5	A'	1222	1222	1.45
6	A'	971	971	0.30
7	A'	683	683	35.00
8	A"	3552	3552	114.88
9	A"	1276	1276	26.95
10	A"	1082	1082	11.45
11	A"	886	886	1.19
12	A"	830	830	1.35

Atom	x (Å)	y (Å)	z (Å)
N1	-0.045	0.924	0.000
C2	-0.045	-0.481	0.644
C3	-0.045	-0.481	-0.644
H4	0.999	1.206	0.000
H5	-0.072	-0.950	1.625
H6	-0.072	-0.950	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.5458	1.5458	1.0811	2.4809	2.4809
C2	1.5458		1.2881	2.0855	1.0879	2.3175
C3	1.5458	1.2881		2.0855	2.3175	1.0879
H4	1.0811	2.0855	2.0855		2.9044	2.9044
H5	2.4809	1.0879	2.3175	2.9044		3.2506
H6	2.4809	2.3175	1.0879	2.9044	3.2506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.376	N1	C2	H5	140.149
N1	C3	C2	65.376	N1	C3	H6	140.149
C2	N1	C3	49.247	C2	N1	H4	103.694
C2	C3	H6	154.415	C3	N1	H4	103.694
C3	C2	H5	154.415

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

using model chemistry: M06-2X/STO-3G

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	-0.253
2	C	-0.050
3	C	-0.050
4	H	0.129
5	H	0.112
6	H	0.112

	x	y	z	Total
	1.252	-1.526	0.000	1.974
CHELPG
AIM
ESP

	x	y	z
x	1.043	0.433	0.000
y	0.433	2.017	0.000
z	0.000	0.000	2.722

<r²>	33.460
(<r²>)^1/2	5.784