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	hartrees
Energy at 0K	-132.561099
Energy at 298.15K	-132.563701
HF Energy	-132.561099
Nuclear repulsion energy	62.633275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3296	0.44
2	A'	3199	3199	33.53
3	A'	1751	1751	9.99
4	A'	1331	1331	9.49
5	A'	1026	1026	2.96
6	A'	856	856	25.33
7	A'	512	512	74.85
8	A"	3236	3236	6.93
9	A"	1123	1123	37.64
10	A"	926	926	17.23
11	A"	681	681	3.98
12	A"	501	501	4.14

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.906	0.000
C2	-0.036	-0.481	0.644
C3	-0.036	-0.481	-0.644
H4	0.945	1.239	0.000
H5	-0.129	-0.906	1.637
H6	-0.129	-0.906	-1.637

	N1	C2	C3	H4	H5	H6
N1		1.5287	1.5287	1.0360	2.4439	2.4439
C2	1.5287		1.2887	2.0818	1.0844	2.3229
C3	1.5287	1.2887		2.0818	2.3229	1.0844
H4	1.0360	2.0818	2.0818		2.9045	2.9045
H5	2.4439	1.0844	2.3229	2.9045		3.2747
H6	2.4439	2.3229	1.0844	2.9045	3.2747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.072	N1	C2	H5	137.897
N1	C3	C2	65.072	N1	C3	H6	137.897
C2	N1	C3	49.857	C2	N1	H4	106.957
C2	C3	H6	156.308	C3	N1	H4	106.957
C3	C2	H5	156.308

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

using model chemistry: B97D3/aug-cc-pVDZ

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	-0.370
2	C	0.608
3	C	0.608
4	H	-0.007
5	H	-0.420
6	H	-0.420

	x	y	z	Total
	1.056	-1.558	0.000	1.882
CHELPG
AIM
ESP

	x	y	z
x	3.946	0.159	0.000
y	0.159	5.230	0.000
z	0.000	0.000	5.433

<r²>	34.089
(<r²>)^1/2	5.839