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	hartrees
Energy at 0K	-132.629685
Energy at 298.15K	-132.632268
HF Energy	-132.629685
Nuclear repulsion energy	62.505663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3252	0.73
2	A'	3172	3163	36.20
3	A'	1732	1727	7.17
4	A'	1346	1342	11.87
5	A'	1003	1000	0.48
6	A'	835	832	21.52
7	A'	537	535	68.22
8	A"	3203	3193	7.11
9	A"	1115	1111	37.54
10	A"	933	930	19.79
11	A"	720	718	3.62
12	A"	446	445	2.58

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.919	0.000
C2	-0.038	-0.486	0.639
C3	-0.038	-0.486	-0.639
H4	0.947	1.238	0.000
H5	-0.116	-0.917	1.624
H6	-0.116	-0.917	-1.624

	N1	C2	C3	H4	H5	H6
N1		1.5441	1.5441	1.0348	2.4525	2.4525
C2	1.5441		1.2786	2.0860	1.0777	2.3055
C3	1.5441	1.2786		2.0860	2.3055	1.0777
H4	1.0348	2.0860	2.0860		2.9000	2.9000
H5	2.4525	1.0777	2.3055	2.9000		3.2486
H6	2.4525	2.3055	1.0777	2.9000	3.2486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.542	N1	C2	H5	137.884
N1	C3	C2	65.542	N1	C3	H6	137.884
C2	N1	C3	48.915	C2	N1	H4	106.289
C2	C3	H6	156.063	C3	N1	H4	106.289
C3	C2	H5	156.063

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

using model chemistry: BLYP/cc-pVTZ

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	-0.264
2	C	-0.039
3	C	-0.039
4	H	0.125
5	H	0.109
6	H	0.109

	x	y	z	Total
	1.078	-1.602	0.000	1.931
CHELPG
AIM
ESP

	x	y	z
x	3.149	0.337	0.000
y	0.337	4.487	0.000
z	0.000	0.000	5.041

<r²>	34.120
(<r²>)^1/2	5.841