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	hartrees
Energy at 0K	-132.638253
Energy at 298.15K	-132.641322
HF Energy	-132.638253
Nuclear repulsion energy	63.864164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3105	2.56
2	A'	3103	2983	22.95
3	A'	1755	1687	8.88
4	A'	1507	1449	0.01
5	A'	1334	1282	7.62
6	A'	1054	1013	1.13
7	A'	1005	966	49.64
8	A'	725	697	14.42
9	A"	3193	3070	21.55
10	A"	1116	1073	1.72
11	A"	990	952	0.06
12	A"	818	786	11.93

Atom	x (Å)	y (Å)	z (Å)
N1	-0.863	-0.168	0.000
C2	0.000	0.742	0.000
C3	0.652	-0.531	0.000
H4	0.040	1.825	0.000
H5	1.043	-0.957	0.922
H6	1.043	-0.957	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2545	1.5579	2.1883	2.2593	2.2593
C2	1.2545		1.4305	1.0834	2.1963	2.1963
C3	1.5579	1.4305		2.4339	1.0881	1.0881
H4	2.1883	1.0834	2.4339		3.0970	3.0970
H5	2.2593	2.1963	1.0881	3.0970		1.8438
H6	2.2593	2.1963	1.0881	3.0970	1.8438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.584	N1	C2	H4	138.681
N1	C3	C2	49.416	N1	C3	H5	116.139
N1	C3	H6	116.139	C2	N1	C3	60.000
C2	C3	N1	49.416	C2	C3	H5	120.792
C2	C3	H6	120.792	C3	C2	H4	150.736
H5	C3	H6	115.835

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.154
2	C	-0.011
3	C	-0.305
4	H	0.179
5	H	0.146
6	H	0.146

	x	y	z	Total
	1.703	1.264	0.000	2.121
CHELPG
AIM
ESP

	x	y	z
x	3.800	-0.512	0.000
y	-0.512	4.280	0.000
z	0.000	0.000	2.800

<r²>	32.917
(<r²>)^1/2	5.737

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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