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	hartrees
Energy at 0K	-132.688135
Energy at 298.15K	-132.691212
HF Energy	-132.688135
Nuclear repulsion energy	64.080806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3083	1.27
2	A'	3118	2974	22.72
3	A'	1770	1689	10.19
4	A'	1523	1453	0.14
5	A'	1338	1276	8.17
6	A'	1067	1018	0.15
7	A'	1015	968	61.76
8	A'	718	685	16.08
9	A"	3206	3059	19.44
10	A"	1126	1074	1.41
11	A"	997	951	0.08
12	A"	816	778	16.56

Atom	x (Å)	y (Å)	z (Å)
N1	-0.860	-0.165	0.000
C2	0.000	0.738	0.000
C3	0.651	-0.531	0.000
H4	0.042	1.820	0.000
H5	1.039	-0.956	0.919
H6	1.039	-0.956	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2475	1.5548	2.1798	2.2535	2.2535
C2	1.2475		1.4262	1.0818	2.1901	2.1901
C3	1.5548	1.4262		2.4278	1.0848	1.0848
H4	2.1798	1.0818	2.4278		3.0895	3.0895
H5	2.2535	2.1901	1.0848	3.0895		1.8384
H6	2.2535	2.1901	1.0848	3.0895	1.8384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.754	N1	C2	H4	138.600
N1	C3	C2	49.246	N1	C3	H5	116.101
N1	C3	H6	116.101	C2	N1	C3	60.000
C2	C3	N1	49.246	C2	C3	H5	120.829
C2	C3	H6	120.829	C3	C2	H4	150.646
H5	C3	H6	115.850

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

using model chemistry: mPW1PW91/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	-0.147
2	C	-0.004
3	C	-0.255
4	H	0.136
5	H	0.135
6	H	0.135

	x	y	z	Total
	1.821	1.284	0.000	2.228
CHELPG
AIM
ESP

	x	y	z
x	4.303	-0.477	0.000
y	-0.477	4.583	0.000
z	0.000	0.000	3.013

<r²>	33.026
(<r²>)^1/2	5.747

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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