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	hartrees
Energy at 0K	-132.499857
Energy at 298.15K	-132.502603
HF Energy	-132.499857
Nuclear repulsion energy	63.440083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3228	0.49
2	A'	3336	3202	40.38
3	A'	1811	1737	5.44
4	A'	1403	1347	14.00
5	A'	1098	1054	4.03
6	A'	906	870	28.60
7	A'	558	535	88.95
8	A"	3299	3166	7.50
9	A"	1194	1146	43.63
10	A"	963	924	15.44
11	A"	746	716	6.59
12	A"	577	554	7.11

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.892	0.000
C2	-0.035	-0.474	0.636
C3	-0.035	-0.474	-0.636
H4	0.933	1.230	0.000
H5	-0.136	-0.892	1.622
H6	-0.136	-0.892	-1.622

	N1	C2	C3	H4	H5	H6
N1		1.5068	1.5068	1.0251	2.4131	2.4131
C2	1.5068		1.2721	2.0605	1.0754	2.2983
C3	1.5068	1.2721		2.0605	2.2983	1.0754
H4	1.0251	2.0605	2.0605		2.8770	2.8770
H5	2.4131	1.0754	2.2983	2.8770		3.2433
H6	2.4131	2.2983	1.0754	2.8770	3.2433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.033	N1	C2	H5	137.670
N1	C3	C2	65.033	N1	C3	H6	137.670
C2	N1	C3	49.934	C2	N1	H4	107.411
C2	C3	H6	156.424	C3	N1	H4	107.411
C3	C2	H5	156.424

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.480
2	C	-0.136
3	C	-0.136
4	H	0.299
5	H	0.226
6	H	0.226

	x	y	z	Total
	1.231	-1.646	0.000	2.055
CHELPG
AIM
ESP

	x	y	z
x	2.530	0.373	0.000
y	0.373	3.799	0.000
z	0.000	0.000	4.606

<r²>	33.225
(<r²>)^1/2	5.764