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	hartrees
Energy at 0K	-131.881107
Energy at 298.15K	-131.883789
HF Energy	-131.881107
Nuclear repulsion energy	61.142304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3375	3259	2.13
2	A'	3066	2961	62.71
3	A'	1735	1676	4.33
4	A'	1396	1348	14.22
5	A'	1002	967	3.66
6	A'	813	786	8.61
7	A'	631	609	101.55
8	A"	3310	3197	7.44
9	A"	1128	1089	34.26
10	A"	955	922	19.26
11	A"	783	756	3.67
12	A"	484	467	3.23

Atom	x (Å)	y (Å)	z (Å)
N1	-0.039	0.965	0.000
C2	-0.039	-0.507	0.644
C3	-0.039	-0.507	-0.644
H4	0.981	1.235	0.000
H5	-0.117	-0.951	1.615
H6	-0.117	-0.951	-1.615

	N1	C2	C3	H4	H5	H6
N1		1.6066	1.6066	1.0551	2.5073	2.5073
C2	1.6066		1.2870	2.1186	1.0712	2.3034
C3	1.6066	1.2870		2.1186	2.3034	1.0712
H4	1.0551	2.1186	2.1186		2.9310	2.9310
H5	2.5073	1.0712	2.3034	2.9310		3.2307
H6	2.5073	2.3034	1.0712	2.9310	3.2307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.388	N1	C2	H5	137.994
N1	C3	C2	66.388	N1	C3	H6	137.994
C2	N1	C3	47.225	C2	N1	H4	103.544
C2	C3	H6	155.127	C3	N1	H4	103.544
C3	C2	H5	155.127

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

using model chemistry: TPSSh/3-21G*

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	-0.464
2	C	-0.131
3	C	-0.131
4	H	0.262
5	H	0.232
6	H	0.232

	x	y	z	Total
	1.366	-1.846	0.000	2.296
CHELPG
AIM
ESP

	x	y	z
x	1.958	0.468	0.000
y	0.468	3.565	0.000
z	0.000	0.000	4.273

<r²>	35.005
(<r²>)^1/2	5.917