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	hartrees
Energy at 0K	-131.822684
Energy at 298.15K	-131.825689
HF Energy	-131.822684
Nuclear repulsion energy	64.284197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3279	12.93
2	A'	3525	3203	3.17
3	A'	1931	1755	13.12
4	A'	1463	1329	16.89
5	A'	1176	1068	15.28
6	A'	999	908	37.68
7	A'	690	627	113.25
8	A"	3457	3141	24.09
9	A"	1263	1147	52.61
10	A"	1113	1011	14.65
11	A"	901	819	10.08
12	A"	703	638	8.18

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.881	0.000
C2	-0.035	-0.470	0.626
C3	-0.035	-0.470	-0.626
H4	0.904	1.240	0.000
H5	-0.115	-0.883	1.602
H6	-0.115	-0.883	-1.602

	N1	C2	C3	H4	H5	H6
N1		1.4885	1.4885	1.0059	2.3843	2.3843
C2	1.4885		1.2514	2.0492	1.0634	2.2673
C3	1.4885	1.2514		2.0492	2.2673	1.0634
H4	1.0059	2.0492	2.0492		2.8489	2.8489
H5	2.3843	1.0634	2.2673	2.8489		3.2044
H6	2.3843	2.2673	1.0634	2.8489	3.2044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.142	N1	C2	H5	137.621
N1	C3	C2	65.142	N1	C3	H6	137.621
C2	N1	C3	49.715	C2	N1	H4	108.939
C2	C3	H6	156.677	C3	N1	H4	108.939
C3	C2	H5	156.677

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

using model chemistry: HF/TZVP

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	-0.344
2	C	-0.077
3	C	-0.077
4	H	0.185
5	H	0.157
6	H	0.157

	x	y	z	Total
	1.305	-1.804	0.000	2.227
CHELPG
AIM
ESP

	x	y	z
x	2.835	0.300	0.000
y	0.300	4.000	0.000
z	0.000	0.000	4.796

<r²>	32.849
(<r²>)^1/2	5.731