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	hartrees
Energy at 0K	-130.872606
Energy at 298.15K	-130.875245
HF Energy	-130.872606
Nuclear repulsion energy	60.491935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3189	12.41
2	A'	3084	2854	92.09
3	A'	1794	1660	0.38
4	A'	1447	1339	7.82
5	A'	1106	1023	0.91
6	A'	891	824	0.02
7	A'	595	551	38.27
8	A"	3366	3114	64.48
9	A"	1176	1088	22.84
10	A"	984	911	18.62
11	A"	769	712	0.18
12	A"	667	617	1.01

Atom	x (Å)	y (Å)	z (Å)
N1	-0.048	0.965	0.000
C2	-0.048	-0.498	0.655
C3	-0.048	-0.498	-0.655
H4	1.035	1.213	0.000
H5	-0.066	-0.993	1.639
H6	-0.066	-0.993	-1.639

	N1	C2	C3	H4	H5	H6
N1		1.6028	1.6028	1.1106	2.5529	2.5529
C2	1.6028		1.3097	2.1283	1.1013	2.3463
C3	1.6028	1.3097		2.1283	2.3463	1.1013
H4	1.1106	2.1283	2.1283		2.9602	2.9602
H5	2.5529	1.1013	2.3463	2.9602		3.2774
H6	2.5529	2.3463	1.1013	2.9602	3.2774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.886	N1	C2	H5	140.793
N1	C3	C2	65.886	N1	C3	H6	140.793
C2	N1	C3	48.228	C2	N1	H4	101.786
C2	C3	H6	153.297	C3	N1	H4	101.786
C3	C2	H5	153.297

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

using model chemistry: BLYP/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	-0.223
2	C	-0.058
3	C	-0.058
4	H	0.120
5	H	0.109
6	H	0.109

	x	y	z	Total
	1.157	-1.457	0.000	1.860
CHELPG
AIM
ESP

	x	y	z
x	1.138	0.426	0.000
y	0.426	2.207	0.000
z	0.000	0.000	2.814

<r²>	34.680
(<r²>)^1/2	5.889