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	hartrees
Energy at 0K	-131.880884
Energy at 298.15K	-131.884068
HF Energy	-131.880884
Nuclear repulsion energy	64.808950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3065	1.14
2	A'	3240	2944	30.47
3	A'	1916	1740	27.92
4	A'	1646	1495	0.14
5	A'	1444	1312	14.79
6	A'	1181	1073	0.54
7	A'	1111	1010	62.01
8	A'	780	709	20.92
9	A"	3322	3018	29.77
10	A"	1213	1102	2.85
11	A"	1078	980	0.00
12	A"	898	816	16.82

Atom	x (Å)	y (Å)	z (Å)
N1	-0.853	-0.155	0.000
C2	0.000	0.727	0.000
C3	0.643	-0.528	0.000
H4	0.055	1.799	0.000
H5	1.029	-0.955	0.910
H6	1.029	-0.955	-0.910

	N1	C2	C3	H4	H5	H6
N1		1.2269	1.5414	2.1540	2.2382	2.2382
C2	1.2269		1.4107	1.0727	2.1718	2.1718
C3	1.5414	1.4107		2.4001	1.0767	1.0767
H4	2.1540	1.0727	2.4001		3.0591	3.0591
H5	2.2382	2.1718	1.0767	3.0591		1.8201
H6	2.2382	2.1718	1.0767	3.0591	1.8201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.134	N1	C2	H4	138.914
N1	C3	C2	48.866	N1	C3	H5	116.372
N1	C3	H6	116.372	C2	N1	C3	60.000
C2	C3	N1	48.866	C2	C3	H5	121.063
C2	C3	H6	121.063	C3	C2	H4	149.952
H5	C3	H6	115.393

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

using model chemistry: HF/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	-0.194
2	C	0.037
3	C	-0.158
4	H	0.121
5	H	0.097
6	H	0.097

	x	y	z	Total
	2.068	1.381	0.000	2.487
CHELPG
AIM
ESP

	x	y	z
x	4.226	-0.451	0.000
y	-0.451	4.445	0.000
z	0.000	0.000	2.888

<r²>	32.684
(<r²>)^1/2	5.717

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

using model chemistry: HF/TZVP

States and conformations

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