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	hartrees
Energy at 0K	-132.484500
Energy at 298.15K	-132.487256
HF Energy	-132.484500
Nuclear repulsion energy	63.227962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3248	2.44
2	A'	3355	3226	16.41
3	A'	1809	1740	9.60
4	A'	1358	1306	12.52
5	A'	1088	1046	8.54
6	A'	908	873	27.42
7	A'	554	533	81.00
8	A"	3314	3187	18.44
9	A"	1162	1117	40.82
10	A"	968	931	17.00
11	A"	742	713	4.63
12	A"	589	567	5.60

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.892	0.000
C2	-0.036	-0.474	0.640
C3	-0.036	-0.474	-0.640
H4	0.933	1.236	0.000
H5	-0.128	-0.898	1.630
H6	-0.128	-0.898	-1.630

	N1	C2	C3	H4	H5	H6
N1		1.5087	1.5087	1.0279	2.4228	2.4228
C2	1.5087		1.2804	2.0670	1.0807	2.3113
C3	1.5087	1.2804		2.0670	2.3113	1.0807
H4	1.0279	2.0670	2.0670		2.8873	2.8873
H5	2.4228	1.0807	2.3113	2.8873		3.2599
H6	2.4228	2.3113	1.0807	2.8873	3.2599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.891	N1	C2	H5	138.071
N1	C3	C2	64.891	N1	C3	H6	138.071
C2	N1	C3	50.218	C2	N1	H4	107.634
C2	C3	H6	156.325	C3	N1	H4	107.634
C3	C2	H5	156.325

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

using model chemistry: PBE1PBE/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	-0.448
2	C	0.556
3	C	0.556
4	H	0.018
5	H	-0.341
6	H	-0.341

	x	y	z	Total
	1.110	-1.561	0.000	1.916
CHELPG
AIM
ESP

	x	y	z
x	3.748	0.158	0.000
y	0.158	4.948	0.000
z	0.000	0.000	5.247

<r²>	33.594
(<r²>)^1/2	5.796