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	hartrees
Energy at 0K	-132.478635
Energy at 298.15K	-132.481409
HF Energy	-132.478635
Nuclear repulsion energy	63.374000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3232	1.78
2	A'	3337	3184	38.97
3	A'	1829	1746	4.04
4	A'	1391	1327	13.20
5	A'	1108	1058	4.10
6	A'	919	877	22.19
7	A'	574	548	72.96
8	A"	3325	3173	12.14
9	A"	1185	1131	40.78
10	A"	980	935	14.34
11	A"	758	723	5.97
12	A"	593	566	4.64

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.892	0.000
C2	-0.036	-0.474	0.638
C3	-0.036	-0.474	-0.638
H4	0.937	1.226	0.000
H5	-0.126	-0.893	1.624
H6	-0.126	-0.893	-1.624

	N1	C2	C3	H4	H5	H6
N1		1.5071	1.5071	1.0286	2.4152	2.4152
C2	1.5071		1.2755	2.0594	1.0758	2.3023
C3	1.5071	1.2755		2.0594	2.3023	1.0758
H4	1.0286	2.0594	2.0594		2.8737	2.8737
H5	2.4152	1.0758	2.3023	2.8737		3.2483
H6	2.4152	2.3023	1.0758	2.8737	3.2483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.965	N1	C2	H5	137.872
N1	C3	C2	64.965	N1	C3	H6	137.872
C2	N1	C3	50.071	C2	N1	H4	107.105
C2	C3	H6	156.480	C3	N1	H4	107.105
C3	C2	H5	156.480

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.509
2	C	-0.026
3	C	-0.026
4	H	0.249
5	H	0.156
6	H	0.156

	x	y	z	Total
	1.240	-1.685	0.000	2.092
CHELPG
AIM
ESP

	x	y	z
x	2.258	0.419	0.000
y	0.419	3.608	0.000
z	0.000	0.000	4.512

<r²>	33.105
(<r²>)^1/2	5.754