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	hartrees
Energy at 0K	-22.861294
Energy at 298.15K	-22.864077
HF Energy	-22.861294
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3399	27.94
2	A'	3368	3368	0.16
3	A'	1811	1811	9.40
4	A'	1372	1372	12.67
5	A'	1105	1105	3.75
6	A'	897	897	33.48
7	A'	592	592	122.00
8	A"	3300	3300	6.02
9	A"	1193	1193	40.85
10	A"	964	964	13.64
11	A"	763	763	7.55
12	A"	617	617	9.58

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.902	0.000
C2	-0.035	-0.479	0.653
C3	-0.035	-0.479	-0.653
H4	0.944	1.223	0.000
H5	-0.136	-0.896	1.648
H6	-0.136	-0.896	-1.648

	N1	C2	C3	H4	H5	H6
N1		1.5269	1.5269	1.0309	2.4412	2.4412
C2	1.5269		1.3054	2.0691	1.0841	2.3405
C3	1.5269	1.3054		2.0691	2.3405	1.0841
H4	1.0309	2.0691	2.0691		2.8940	2.8940
H5	2.4412	1.0841	2.3405	2.8940		3.2959
H6	2.4412	2.3405	1.0841	2.8940	3.2959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.693	N1	C2	H5	137.803
N1	C3	C2	64.693	N1	C3	H6	137.803
C2	N1	C3	50.614	C2	N1	H4	106.365
C2	C3	H6	156.643	C3	N1	H4	106.365
C3	C2	H5	156.643

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

using model chemistry: wB97X-D/CEP-31G*

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	-0.370
2	C	-0.250
3	C	-0.250
4	H	0.228
5	H	0.321
6	H	0.321

	x	y	z	Total
	1.260	-1.730	0.000	2.140
CHELPG
AIM
ESP

	x	y	z
x	2.414	0.293	0.000
y	0.293	3.968	0.000
z	0.000	0.000	4.840

<r²>	29.490
(<r²>)^1/2	5.430