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	hartrees
Energy at 0K	-132.533712
Energy at 298.15K	-132.536754
HF Energy	-132.392652
Nuclear repulsion energy	63.545789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3098	3.36
2	A'	3155	2995	20.60
3	A'	1722	1634	8.38
4	A'	1552	1473	0.06
5	A'	1326	1259	8.42
6	A'	1063	1009	0.06
7	A'	1017	965	51.61
8	A'	689	654	11.22
9	A"	3244	3079	25.63
10	A"	1139	1081	1.26
11	A"	997	946	0.11
12	A"	793	752	13.15

Atom	x (Å)	y (Å)	z (Å)
N1	-0.867	-0.170	0.000
C2	0.000	0.748	0.000
C3	0.658	-0.533	0.000
H4	0.040	1.830	0.000
H5	1.043	-0.963	0.921
H6	1.043	-0.963	-0.921

	N1	C2	C3	H4	H5	H6
N1		1.2631	1.5678	2.1968	2.2638	2.2638
C2	1.2631		1.4398	1.0834	2.2046	2.2046
C3	1.5678	1.4398		2.4429	1.0865	1.0865
H4	2.1968	1.0834	2.4429		3.1072	3.1072
H5	2.2638	2.2046	1.0865	3.1072		1.8413
H6	2.2638	2.2046	1.0865	3.1072	1.8413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.559	N1	C2	H4	138.722
N1	C3	C2	49.441	N1	C3	H5	115.869
N1	C3	H6	115.869	C2	N1	C3	60.000
C2	C3	N1	49.441	C2	C3	H5	120.904
C2	C3	H6	120.904	C3	C2	H4	150.719
H5	C3	H6	115.857

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

using model chemistry: B2PLYP/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	-0.304
2	C	0.073
3	C	-0.283
4	H	0.181
5	H	0.167
6	H	0.167

	x	y	z	Total
	1.789	1.270	0.000	2.194
CHELPG
AIM
ESP

	x	y	z
x	3.646	-0.540	0.000
y	-0.540	4.180	0.000
z	0.000	0.000	2.526

<r²>	33.280
(<r²>)^1/2	5.769

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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