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	hartrees
Energy at 0K	-22.859040
Energy at 298.15K	-22.862005
HF Energy	-22.859040
Nuclear repulsion energy	32.900239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3138	2.14
2	A'	3134	3035	26.75
3	A'	1618	1567	6.07
4	A'	1487	1440	1.00
5	A'	1238	1199	12.73
6	A'	1028	995	14.92
7	A'	981	950	73.64
8	A'	616	596	8.97
9	A"	3246	3144	39.75
10	A"	1089	1055	0.30
11	A"	940	910	0.00
12	A"	780	756	40.23

Atom	x (Å)	y (Å)	z (Å)
N1	-0.900	-0.167	0.000
C2	0.000	0.771	0.000
C3	0.688	-0.557	0.000
H4	0.044	1.858	0.000
H5	1.064	-0.987	0.932
H6	1.064	-0.987	-0.932

	N1	C2	C3	H4	H5	H6
N1		1.2994	1.6350	2.2335	2.3236	2.3236
C2	1.2994		1.4957	1.0878	2.2566	2.2566
C3	1.6350	1.4957		2.4994	1.0934	1.0934
H4	2.2335	1.0878	2.4994		3.1629	3.1629
H5	2.3236	2.2566	1.0934	3.1629		1.8644
H6	2.3236	2.2566	1.0934	3.1629	1.8644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.204	N1	C2	H4	138.488
N1	C3	C2	48.796	N1	C3	H5	115.344
N1	C3	H6	115.344	C2	N1	C3	60.000
C2	C3	N1	48.796	C2	C3	H5	120.496
C2	C3	H6	120.496	C3	C2	H4	150.308
H5	C3	H6	116.992

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

using model chemistry: B3LYP/CEP-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	-0.029
2	C	-0.225
3	C	-0.419
4	H	0.288
5	H	0.193
6	H	0.193

	x	y	z	Total
	2.133	1.317	0.000	2.507
CHELPG
AIM
ESP

	x	y	z
x	4.173	-0.592	0.000
y	-0.592	4.383	0.000
z	0.000	0.000	2.341

<r²>	30.330
(<r²>)^1/2	5.507

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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