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	hartrees
Energy at 0K	-131.734007
Energy at 298.15K	-131.736982
HF Energy	-131.629189
Nuclear repulsion energy	62.188072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3280	1.49
2	A'	3192	3192	5.45
3	A'	1593	1593	2.79
4	A'	1515	1515	1.94
5	A'	1195	1195	19.56
6	A'	1029	1029	15.64
7	A'	955	955	49.01
8	A'	606	606	3.34
9	A"	3301	3301	12.99
10	A"	1115	1115	1.30
11	A"	966	966	0.15
12	A"	806	806	26.71

Atom	x (Å)	y (Å)	z (Å)
N1	-0.898	-0.152	0.000
C2	0.000	0.761	0.000
C3	0.687	-0.562	0.000
H4	0.074	1.833	0.000
H5	1.045	-0.984	0.927
H6	1.045	-0.984	-0.927

	N1	C2	C3	H4	H5	H6
N1		1.2804	1.6368	2.2100	2.3077	2.3077
C2	1.2804		1.4909	1.0744	2.2351	2.2351
C3	1.6368	1.4909		2.4722	1.0795	1.0795
H4	2.2100	1.0744	2.4722		3.1201	3.1201
H5	2.3077	2.2351	1.0795	3.1201		1.8540
H6	2.3077	2.2351	1.0795	3.1201	1.8540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.949	N1	C2	H4	139.444
N1	C3	C2	48.051	N1	C3	H5	114.773
N1	C3	H6	114.773	C2	N1	C3	60.000
C2	C3	N1	48.051	C2	C3	H5	119.964
C2	C3	H6	119.964	C3	C2	H4	148.608
H5	C3	H6	118.351

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

using model chemistry: B2PLYP/3-21G

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	-0.340
2	C	0.038
3	C	-0.353
4	H	0.221
5	H	0.217
6	H	0.217

	x	y	z	Total
	1.826	1.229	0.000	2.201
CHELPG
AIM
ESP

	x	y	z
x	3.402	-0.652	0.000
y	-0.652	3.978	0.000
z	0.000	0.000	2.232

<r²>	34.464
(<r²>)^1/2	5.871

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

using model chemistry: B2PLYP/3-21G

States and conformations

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