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	hartrees
Energy at 0K	-132.530752
Energy at 298.15K	-132.533822
HF Energy	-132.530752
Nuclear repulsion energy	63.854447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3105	0.95
2	A'	3129	2989	21.33
3	A'	1774	1695	11.05
4	A'	1522	1454	0.12
5	A'	1346	1286	6.76
6	A'	1062	1015	0.38
7	A'	1017	972	62.89
8	A'	726	694	15.81
9	A"	3219	3075	19.25
10	A"	1123	1073	1.28
11	A"	993	949	0.13
12	A"	804	768	19.15

Atom	x (Å)	y (Å)	z (Å)
N1	-0.862	-0.171	0.000
C2	0.000	0.743	0.000
C3	0.652	-0.529	0.000
H4	0.038	1.827	0.000
H5	1.042	-0.957	0.922
H6	1.042	-0.957	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2564	1.5559	2.1914	2.2567	2.2567
C2	1.2564		1.4299	1.0846	2.1969	2.1969
C3	1.5559	1.4299		2.4352	1.0885	1.0885
H4	2.1914	1.0846	2.4352		3.0999	3.0999
H5	2.2567	2.1969	1.0885	3.0999		1.8440
H6	2.2567	2.1969	1.0885	3.0999	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.450	N1	C2	H4	138.688
N1	C3	C2	49.549	N1	C3	H5	116.037
N1	C3	H6	116.037	C2	N1	C3	60.000
C2	C3	N1	49.549	C2	C3	H5	120.860
C2	C3	H6	120.860	C3	C2	H4	150.862
H5	C3	H6	115.776

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.198
2	C	-0.025
3	C	-0.285
4	H	0.173
5	H	0.168
6	H	0.168

	x	y	z	Total
	1.886	1.309	0.000	2.296
CHELPG
AIM
ESP

	x	y	z
x	4.419	-0.428	0.000
y	-0.428	4.550	0.000
z	0.000	0.000	3.046

<r²>	33.257
(<r²>)^1/2	5.767

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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