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	hartrees
Energy at 0K	-131.788954
Energy at 298.15K	-131.791940
HF Energy	-131.788954
Nuclear repulsion energy	63.922651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3260	21.96
2	A'	3534	3209	2.01
3	A'	1938	1760	7.57
4	A'	1479	1343	17.99
5	A'	1181	1073	12.97
6	A'	992	901	29.74
7	A'	674	612	84.90
8	A"	3465	3146	22.88
9	A"	1264	1148	46.63
10	A"	1088	988	14.77
11	A"	881	800	6.50
12	A"	698	634	8.60

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.884	0.000
C2	-0.037	-0.470	0.631
C3	-0.037	-0.470	-0.631
H4	0.915	1.232	0.000
H5	-0.106	-0.887	1.616
H6	-0.106	-0.887	-1.616

	N1	C2	C3	H4	H5	H6
N1		1.4941	1.4941	1.0136	2.3986	2.3986
C2	1.4941		1.2621	2.0500	1.0718	2.2865
C3	1.4941	1.2621		2.0500	2.2865	1.0718
H4	1.0136	2.0500	2.0500		2.8538	2.8538
H5	2.3986	1.0718	2.2865	2.8538		3.2323
H6	2.3986	2.2865	1.0718	2.8538	3.2323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.016	N1	C2	H5	137.781
N1	C3	C2	65.016	N1	C3	H6	137.781
C2	N1	C3	49.968	C2	N1	H4	108.131
C2	C3	H6	156.794	C3	N1	H4	108.131
C3	C2	H5	156.794

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

using model chemistry: HF/cc-pVDZ

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	-0.269
2	C	0.035
3	C	0.035
4	H	0.102
5	H	0.049
6	H	0.049

	x	y	z	Total
	1.237	-1.706	0.000	2.107
CHELPG
AIM
ESP

	x	y	z
x	2.281	0.364	0.000
y	0.364	3.597	0.000
z	0.000	0.000	4.621

<r²>	32.915
(<r²>)^1/2	5.737