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	hartrees
Energy at 0K	-132.542627
Energy at 298.15K	-132.545588
HF Energy	-132.542627
Nuclear repulsion energy	62.361084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3212	4.93
2	A'	3097	3097	15.31
3	A'	1627	1627	5.03
4	A'	1504	1504	0.14
5	A'	1225	1225	12.87
6	A'	1025	1025	8.25
7	A'	966	966	53.17
8	A'	612	612	7.70
9	A"	3200	3200	30.47
10	A"	1102	1102	0.80
11	A"	949	949	0.05
12	A"	772	772	23.31

Atom	x (Å)	y (Å)	z (Å)
N1	-0.890	-0.165	0.000
C2	0.000	0.762	0.000
C3	0.677	-0.551	0.000
H4	0.053	1.844	0.000
H5	1.055	-0.980	0.926
H6	1.055	-0.980	-0.926

	N1	C2	C3	H4	H5	H6
N1		1.2848	1.6139	2.2192	2.3034	2.3034
C2	1.2848		1.4771	1.0834	2.2373	2.2373
C3	1.6139	1.4771		2.4746	1.0888	1.0888
H4	2.2192	1.0834	2.4746		3.1363	3.1363
H5	2.3034	2.2373	1.0888	3.1363		1.8530
H6	2.3034	2.2373	1.0888	3.1363	1.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.126	N1	C2	H4	138.992
N1	C3	C2	48.874	N1	C3	H5	115.550
N1	C3	H6	115.550	C2	N1	C3	60.000
C2	C3	N1	48.874	C2	C3	H5	120.627
C2	C3	H6	120.627	C3	C2	H4	149.882
H5	C3	H6	116.635

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

using model chemistry: B97D3/6-31G

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	-0.296
2	C	0.069
3	C	-0.282
4	H	0.173
5	H	0.168
6	H	0.168

	x	y	z	Total
	1.866	1.266	0.000	2.255
CHELPG
AIM
ESP

	x	y	z
x	3.847	-0.579	0.000
y	-0.579	4.311	0.000
z	0.000	0.000	2.477

<r²>	34.192
(<r²>)^1/2	5.847

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

using model chemistry: B97D3/6-31G

States and conformations

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