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	hartrees
Energy at 0K	-132.588696
Energy at 298.15K	-132.591721
HF Energy	-132.588696
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3326	3326	0.78
2	A'	3172	3172	22.06
3	A'	1680	1680	8.28
4	A'	1531	1531	2.09
5	A'	1275	1275	13.32
6	A'	1081	1081	21.72
7	A'	1016	1016	62.89
8	A'	659	659	10.48
9	A"	3286	3286	28.85
10	A"	1122	1122	0.52
11	A"	976	976	0.03
12	A"	800	800	32.41

Atom	x (Å)	y (Å)	z (Å)
N1	-0.888	-0.166	0.000
C2	0.000	0.761	0.000
C3	0.674	-0.549	0.000
H4	0.057	1.837	0.000
H5	1.057	-0.972	0.923
H6	1.057	-0.972	-0.923

	N1	C2	C3	H4	H5	H6
N1		1.2834	1.6088	2.2144	2.2989	2.2989
C2	1.2834		1.4733	1.0777	2.2294	2.2294
C3	1.6088	1.4733		2.4647	1.0848	1.0848
H4	2.2144	1.0777	2.4647		3.1210	3.1210
H5	2.2989	2.2294	1.0848	3.1210		1.8457
H6	2.2989	2.2294	1.0848	3.1210	1.8457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.027	N1	C2	H4	139.236
N1	C3	C2	48.973	N1	C3	H5	115.815
N1	C3	H6	115.815	C2	N1	C3	60.000
C2	C3	N1	48.973	C2	C3	H5	120.520
C2	C3	H6	120.520	C3	C2	H4	149.737
H5	C3	H6	116.588

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

using model chemistry: wB97X-D/SDD

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	-0.128
2	C	-0.139
3	C	-0.425
4	H	0.241
5	H	0.225
6	H	0.225

	x	y	z	Total
	2.121	1.303	0.000	2.489
CHELPG
AIM
ESP

	x	y	z
x	3.998	-0.513	0.000
y	-0.513	4.230	0.000
z	0.000	0.000	2.381

<r²>	34.085
(<r²>)^1/2	5.838

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

using model chemistry: wB97X-D/SDD

States and conformations

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