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	hartrees
Energy at 0K	-132.731665
Energy at 298.15K	-132.734711
HF Energy	-132.731665
Nuclear repulsion energy	63.868187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3087	2.19
2	A'	3096	2995	23.76
3	A'	1740	1683	10.83
4	A'	1511	1462	0.15
5	A'	1302	1260	9.18
6	A'	1056	1021	0.13
7	A'	996	963	53.10
8	A'	675	653	14.48
9	A"	3181	3077	17.70
10	A"	1114	1078	1.74
11	A"	982	951	0.23
12	A"	807	781	17.00

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.160	0.000
C2	0.000	0.740	0.000
C3	0.656	-0.536	0.000
H4	0.043	1.820	0.000
H5	1.038	-0.961	0.920
H6	1.038	-0.961	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2484	1.5672	2.1785	2.2610	2.2610
C2	1.2484		1.4346	1.0812	2.1949	2.1949
C3	1.5672	1.4346		2.4346	1.0829	1.0829
H4	2.1785	1.0812	2.4346		3.0940	3.0940
H5	2.2610	2.1949	1.0829	3.0940		1.8394
H6	2.2610	2.1949	1.0829	3.0940	1.8394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.097	N1	C2	H4	138.398
N1	C3	C2	48.903	N1	C3	H5	115.906
N1	C3	H6	115.906	C2	N1	C3	60.000
C2	C3	N1	48.903	C2	C3	H5	120.706
C2	C3	H6	120.706	C3	C2	H4	150.504
H5	C3	H6	116.258

All results from a given calculation for CHNCH₂ (2H-Azirine)

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.382
2	C	-0.363
3	C	-0.242
4	H	0.428
5	H	0.280
6	H	0.280

	x	y	z	Total
	1.834	1.244	0.000	2.216
CHELPG
AIM
ESP

	x	y	z
x	4.823	-0.425	0.000
y	-0.425	4.899	0.000
z	0.000	0.000	3.532

<r²>	33.349
(<r²>)^1/2	5.775

All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHNCH₂ (2H-Azirine)