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	hartrees
Energy at 0K	-132.559808
Energy at 298.15K	-132.562808
HF Energy	-132.559808
Nuclear repulsion energy	63.383378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3094	2.92
2	A'	3031	2997	22.52
3	A'	1687	1668	6.54
4	A'	1464	1447	0.09
5	A'	1271	1257	7.57
6	A'	1011	1000	0.02
7	A'	963	952	60.67
8	A'	668	661	14.04
9	A"	3119	3084	19.50
10	A"	1083	1071	1.14
11	A"	953	943	0.16
12	A"	774	766	16.41

Atom	x (Å)	y (Å)	z (Å)
N1	-0.870	-0.167	0.000
C2	0.000	0.747	0.000
C3	0.660	-0.537	0.000
H4	0.039	1.837	0.000
H5	1.047	-0.966	0.928
H6	1.047	-0.966	-0.928

	N1	C2	C3	H4	H5	H6
N1		1.2618	1.5739	2.2005	2.2748	2.2748
C2	1.2618		1.4434	1.0910	2.2114	2.2114
C3	1.5739	1.4434		2.4540	1.0932	1.0932
H4	2.2005	1.0910	2.4540		3.1199	3.1199
H5	2.2748	2.2114	1.0932	3.1199		1.8560
H6	2.2748	2.2114	1.0932	3.1199	1.8560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.793	N1	C2	H4	138.430
N1	C3	C2	49.207	N1	C3	H5	115.888
N1	C3	H6	115.888	C2	N1	C3	60.000
C2	C3	N1	49.207	C2	C3	H5	120.716
C2	C3	H6	120.716	C3	C2	H4	150.777
H5	C3	H6	116.184

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

using model chemistry: PBEPBE/TZVP

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	-0.125
2	C	-0.018
3	C	-0.279
4	H	0.138
5	H	0.142
6	H	0.142

	x	y	z	Total
	1.723	1.236	0.000	2.121
CHELPG
AIM
ESP

	x	y	z
x	4.461	-0.514	0.000
y	-0.514	4.803	0.000
z	0.000	0.000	3.143

<r²>	33.620
(<r²>)^1/2	5.798

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

using model chemistry: PBEPBE/TZVP

States and conformations

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