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	hartrees
Energy at 0K	-132.645824
Energy at 298.15K	-132.648832
HF Energy	-132.645824
Nuclear repulsion energy	63.576749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3086	5.46
2	A'	3041	2995	29.23
3	A'	1688	1662	7.80
4	A'	1478	1455	0.04
5	A'	1274	1254	7.69
6	A'	1020	1005	0.28
7	A'	966	951	50.09
8	A'	665	655	13.74
9	A"	3127	3079	23.90
10	A"	1092	1075	1.65
11	A"	961	947	0.26
12	A"	777	765	16.65

Atom	x (Å)	y (Å)	z (Å)
N1	-0.868	-0.166	0.000
C2	0.000	0.745	0.000
C3	0.658	-0.536	0.000
H4	0.041	1.830	0.000
H5	1.043	-0.963	0.924
H6	1.043	-0.963	-0.924

	N1	C2	C3	H4	H5	H6
N1		1.2578	1.5705	2.1928	2.2672	2.2672
C2	1.2578		1.4398	1.0862	2.2038	2.2038
C3	1.5705	1.4398		2.4453	1.0881	1.0881
H4	2.1928	1.0862	2.4453		3.1078	3.1078
H5	2.2672	2.2038	1.0881	3.1078		1.8479
H6	2.2672	2.2038	1.0881	3.1078	1.8479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.842	N1	C2	H4	138.508
N1	C3	C2	49.158	N1	C3	H5	115.845
N1	C3	H6	115.845	C2	N1	C3	60.000
C2	C3	N1	49.158	C2	C3	H5	120.704
C2	C3	H6	120.704	C3	C2	H4	150.651
H5	C3	H6	116.244

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.384
2	C	-0.233
3	C	-0.145
4	H	0.332
5	H	0.215
6	H	0.215

	x	y	z	Total
	1.748	1.214	0.000	2.128
CHELPG
AIM
ESP

	x	y	z
x	4.915	-0.424	0.000
y	-0.424	5.019	0.000
z	0.000	0.000	3.613

<r²>	33.473
(<r²>)^1/2	5.786

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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