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	hartrees
Energy at 0K	-132.687459
Energy at 298.15K	-132.690426
HF Energy	-132.687459
Nuclear repulsion energy	63.219136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3108	5.33
2	A'	3027	3027	24.04
3	A'	1671	1671	8.16
4	A'	1468	1468	0.04
5	A'	1241	1241	9.83
6	A'	1008	1008	0.29
7	A'	950	950	51.34
8	A'	625	625	12.48
9	A"	3113	3113	19.92
10	A"	1082	1082	1.48
11	A"	945	945	0.24
12	A"	775	775	16.33

Atom	x (Å)	y (Å)	z (Å)
N1	-0.875	-0.158	0.000
C2	0.000	0.747	0.000
C3	0.666	-0.544	0.000
H4	0.044	1.835	0.000
H5	1.045	-0.974	0.926
H6	1.045	-0.974	-0.926

	N1	C2	C3	H4	H5	H6
N1		1.2595	1.5884	2.1952	2.2826	2.2826
C2	1.2595		1.4522	1.0885	2.2160	2.2160
C3	1.5884	1.4522		2.4580	1.0892	1.0892
H4	2.1952	1.0885	2.4580		3.1218	3.1218
H5	2.2826	2.2160	1.0892	3.1218		1.8519
H6	2.2826	2.2160	1.0892	3.1218	1.8519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.311	N1	C2	H4	138.308
N1	C3	C2	48.689	N1	C3	H5	115.708
N1	C3	H6	115.708	C2	N1	C3	60.000
C2	C3	N1	48.689	C2	C3	H5	120.710
C2	C3	H6	120.710	C3	C2	H4	150.381
H5	C3	H6	116.441

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

using model chemistry: BLYP/Def2TZVPP

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	-0.171
2	C	-0.051
3	C	-0.148
4	H	0.167
5	H	0.101
6	H	0.101

	x	y	z	Total
	1.745	1.205	0.000	2.120
CHELPG
AIM
ESP

	x	y	z
x	4.612	-0.517	0.000
y	-0.517	4.942	0.000
z	0.000	0.000	3.345

<r²>	33.857
(<r²>)^1/2	5.819

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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