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	hartrees
Energy at 0K	-130.803556
Energy at 298.15K	-130.806388
HF Energy	-130.803556
Nuclear repulsion energy	61.835413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3617	3194	17.59
2	A'	3359	2966	60.88
3	A'	1913	1689	0.49
4	A'	1528	1349	12.80
5	A'	1213	1071	0.97
6	A'	966	853	0.31
7	A'	658	581	39.93
8	A"	3530	3117	103.08
9	A"	1266	1118	26.91
10	A"	1068	943	14.38
11	A"	853	754	0.82
12	A"	787	695	1.23

Atom	x (Å)	y (Å)	z (Å)
N1	-0.045	0.931	0.000
C2	-0.045	-0.483	0.646
C3	-0.045	-0.483	-0.646
H4	1.006	1.203	0.000
H5	-0.072	-0.959	1.627
H6	-0.072	-0.959	-1.627

	N1	C2	C3	H4	H5	H6
N1		1.5546	1.5546	1.0858	2.4938	2.4938
C2	1.5546		1.2927	2.0898	1.0901	2.3225
C3	1.5546	1.2927		2.0898	2.3225	1.0901
H4	1.0858	2.0898	2.0898		2.9129	2.9129
H5	2.4938	1.0901	2.3225	2.9129		3.2533
H6	2.4938	2.3225	1.0901	2.9129	3.2533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.432	N1	C2	H5	140.456
N1	C3	C2	65.432	N1	C3	H6	140.456
C2	N1	C3	49.136	C2	N1	H4	103.211
C2	C3	H6	154.057	C3	N1	H4	103.211
C3	C2	H5	154.057

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

using model chemistry: HSEh1PBE/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	-0.247
2	C	-0.061
3	C	-0.061
4	H	0.133
5	H	0.118
6	H	0.118

	x	y	z	Total
	1.236	-1.508	0.000	1.949
CHELPG
AIM
ESP

	x	y	z
x	1.049	0.410	0.000
y	0.410	2.012	0.000
z	0.000	0.000	2.721

<r²>	33.618
(<r²>)^1/2	5.798