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	hartrees
Energy at 0K	-132.585659
Energy at 298.15K	-132.588471
HF Energy	-132.585659
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3393	2.35
2	A'	3384	3384	22.01
3	A'	1823	1823	5.29
4	A'	1396	1396	14.73
5	A'	1099	1099	3.35
6	A'	920	920	24.03
7	A'	599	599	68.26
8	A"	3328	3328	13.40
9	A"	1179	1179	39.65
10	A"	991	991	16.60
11	A"	781	781	5.04
12	A"	607	607	3.03

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.896	0.000
C2	-0.037	-0.476	0.635
C3	-0.037	-0.476	-0.635
H4	0.932	1.229	0.000
H5	-0.113	-0.898	1.618
H6	-0.113	-0.898	-1.618

	N1	C2	C3	H4	H5	H6
N1		1.5114	1.5114	1.0248	2.4170	2.4170
C2	1.5114		1.2698	2.0607	1.0728	2.2937
C3	1.5114	1.2698		2.0607	2.2937	1.0728
H4	1.0248	2.0607	2.0607		2.8690	2.8690
H5	2.4170	1.0728	2.2937	2.8690		3.2367
H6	2.4170	2.2937	1.0728	2.8690	3.2367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.160	N1	C2	H5	137.905
N1	C3	C2	65.160	N1	C3	H6	137.905
C2	N1	C3	49.679	C2	N1	H4	107.122
C2	C3	H6	156.447	C3	N1	H4	107.122
C3	C2	H5	156.447

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.413
2	C	-0.110
3	C	-0.110
4	H	0.240
5	H	0.196
6	H	0.196

	x	y	z	Total
	1.152	-1.658	0.000	2.019
CHELPG
AIM
ESP

	x	y	z
x	2.501	0.360	0.000
y	0.360	3.816	0.000
z	0.000	0.000	4.561

<r²>	33.030
(<r²>)^1/2	5.747