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	hartrees
Energy at 0K	-132.544278
Energy at 298.15K	-132.547327
HF Energy	-132.397631
Nuclear repulsion energy	63.564492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3264	2.50
2	A'	3153	3153	20.24
3	A'	1721	1721	8.46
4	A'	1545	1545	0.08
5	A'	1326	1326	8.67
6	A'	1066	1066	0.04
7	A'	1016	1016	49.26
8	A'	689	689	10.74
9	A"	3246	3246	25.05
10	A"	1133	1133	1.40
11	A"	996	996	0.11
12	A"	797	797	12.88

Atom	x (Å)	y (Å)	z (Å)
N1	-0.868	-0.170	0.000
C2	0.000	0.748	0.000
C3	0.658	-0.533	0.000
H4	0.042	1.828	0.000
H5	1.043	-0.961	0.920
H6	1.043	-0.961	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2632	1.5679	2.1960	2.2629	2.2629
C2	1.2632		1.4399	1.0814	2.2025	2.2025
C3	1.5679	1.4399		2.4403	1.0848	1.0848
H4	2.1960	1.0814	2.4403		3.1021	3.1021
H5	2.2629	2.2025	1.0848	3.1021		1.8393
H6	2.2629	2.2025	1.0848	3.1021	1.8393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.561	N1	C2	H4	138.863
N1	C3	C2	49.439	N1	C3	H5	115.900
N1	C3	H6	115.900	C2	N1	C3	60.000
C2	C3	N1	49.439	C2	C3	H5	120.834
C2	C3	H6	120.834	C3	C2	H4	150.576
H5	C3	H6	115.942

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	-0.314
2	C	0.118
3	C	-0.184
4	H	0.135
5	H	0.123
6	H	0.123

	x	y	z	Total
	1.782	1.268	0.000	2.188
CHELPG
AIM
ESP

	x	y	z
x	3.672	-0.535	0.000
y	-0.535	4.208	0.000
z	0.000	0.000	2.553

<r²>	33.261
(<r²>)^1/2	5.767

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)