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	hartrees
Energy at 0K	-22.866675
Energy at 298.15K	-22.869660
HF Energy	-22.866675
Nuclear repulsion energy	33.061385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3123	2.66
2	A'	3088	3009	20.33
3	A'	1622	1581	7.71
4	A'	1493	1455	0.63
5	A'	1230	1198	15.16
6	A'	1033	1006	7.94
7	A'	979	954	61.26
8	A'	618	602	11.42
9	A"	3205	3123	30.66
10	A"	1095	1067	0.47
11	A"	947	923	0.03
12	A"	778	759	29.36

Atom	x (Å)	y (Å)	z (Å)
N1	-0.896	-0.164	0.000
C2	0.000	0.766	0.000
C3	0.684	-0.556	0.000
H4	0.049	1.849	0.000
H5	1.060	-0.982	0.927
H6	1.060	-0.982	-0.927

	N1	C2	C3	H4	H5	H6
N1		1.2916	1.6284	2.2238	2.3144	2.3144
C2	1.2916		1.4889	1.0837	2.2448	2.2448
C3	1.6284	1.4889		2.4873	1.0874	1.0874
H4	2.2238	1.0837	2.4873		3.1455	3.1455
H5	2.3144	2.2448	1.0874	3.1455		1.8544
H6	2.3144	2.2448	1.0874	3.1455	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.296	N1	C2	H4	138.672
N1	C3	C2	48.704	N1	C3	H5	115.467
N1	C3	H6	115.467	C2	N1	C3	60.000
C2	C3	N1	48.704	C2	C3	H5	120.438
C2	C3	H6	120.438	C3	C2	H4	150.033
H5	C3	H6	117.018

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

using model chemistry: B3LYP/CEP-121G

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	-0.044
2	C	-0.127
3	C	-0.327
4	H	0.175
5	H	0.161
6	H	0.161

	x	y	z	Total
	1.980	1.296	0.000	2.366
CHELPG
AIM
ESP

	x	y	z
x	4.374	-0.602	0.000
y	-0.602	4.706	0.000
z	0.000	0.000	2.848

<r²>	30.255
(<r²>)^1/2	5.500

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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