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	hartrees
Energy at 0K	-132.549570
Energy at 298.15K	-132.552224
HF Energy	-132.549570
Nuclear repulsion energy	62.851863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3310	0.19
2	A'	3192	3192	44.08
3	A'	1763	1763	4.87
4	A'	1374	1374	9.31
5	A'	1041	1041	0.83
6	A'	867	867	18.73
7	A'	557	557	58.69
8	A"	3247	3247	4.88
9	A"	1142	1142	34.35
10	A"	926	926	17.04
11	A"	700	700	2.89
12	A"	517	517	1.72

Atom	x (Å)	y (Å)	z (Å)
N1	-0.039	0.906	0.000
C2	-0.039	-0.481	0.640
C3	-0.039	-0.481	-0.640
H4	0.946	1.225	0.000
H5	-0.107	-0.900	1.630
H6	-0.107	-0.900	-1.630

	N1	C2	C3	H4	H5	H6
N1		1.5272	1.5272	1.0348	2.4340	2.4340
C2	1.5272		1.2801	2.0704	1.0774	2.3095
C3	1.5272	1.2801		2.0704	2.3095	1.0774
H4	1.0348	2.0704	2.0704		2.8775	2.8775
H5	2.4340	1.0774	2.3095	2.8775		3.2599
H6	2.4340	2.3095	1.0774	2.8775	3.2599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.222	N1	C2	H5	137.630
N1	C3	C2	65.222	N1	C3	H6	137.630
C2	N1	C3	49.557	C2	N1	H4	106.229
C2	C3	H6	156.753	C3	N1	H4	106.229
C3	C2	H5	156.753

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

using model chemistry: B97D3/6-31G(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	-0.373
2	C	-0.084
3	C	-0.084
4	H	0.216
5	H	0.162
6	H	0.162

	x	y	z	Total
	1.090	-1.570	0.000	1.911
CHELPG
AIM
ESP

	x	y	z
x	2.588	0.385	0.000
y	0.385	3.923	0.000
z	0.000	0.000	4.651

<r²>	33.444
(<r²>)^1/2	5.783