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	hartrees
Energy at 0K	-132.641027
Energy at 298.15K	-132.644092
HF Energy	-132.641027
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3107	1.12
2	A'	3130	2980	22.61
3	A'	1772	1688	13.05
4	A'	1537	1464	0.13
5	A'	1338	1274	7.82
6	A'	1067	1016	3.66
7	A'	1021	973	58.59
8	A'	717	683	15.74
9	A"	3220	3066	20.78
10	A"	1133	1079	1.33
11	A"	999	951	0.16
12	A"	792	754	19.79

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.168	0.000
C2	0.000	0.743	0.000
C3	0.654	-0.532	0.000
H4	0.039	1.826	0.000
H5	1.042	-0.959	0.922
H6	1.042	-0.959	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2554	1.5610	2.1885	2.2604	2.2604
C2	1.2554		1.4328	1.0832	2.1985	2.1985
C3	1.5610	1.4328		2.4361	1.0876	1.0876
H4	2.1885	1.0832	2.4361		3.0999	3.0999
H5	2.2604	2.1985	1.0876	3.0999		1.8434
H6	2.2604	2.1985	1.0876	3.0999	1.8434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.643	N1	C2	H4	138.598
N1	C3	C2	49.357	N1	C3	H5	116.028
N1	C3	H6	116.028	C2	N1	C3	60.000
C2	C3	N1	49.357	C2	C3	H5	120.830
C2	C3	H6	120.830	C3	C2	H4	150.759
H5	C3	H6	115.874

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

using model chemistry: wB97X-D/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	-0.211
2	C	-0.032
3	C	-0.248
4	H	0.171
5	H	0.160
6	H	0.160

	x	y	z	Total
	1.956	1.326	0.000	2.363
CHELPG
AIM
ESP

	x	y	z
x	4.442	-0.431	0.000
y	-0.431	4.547	0.000
z	0.000	0.000	3.054

<r²>	33.271
(<r²>)^1/2	5.768

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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