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	hartrees
Energy at 0K	-131.934555
Energy at 298.15K	-131.937551
HF Energy	-131.934555
Nuclear repulsion energy	63.484510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3105	0.54
2	A'	3025	2992	14.21
3	A'	1718	1699	4.98
4	A'	1414	1398	0.65
5	A'	1306	1292	5.26
6	A'	984	973	0.91
7	A'	949	938	59.22
8	A'	694	687	14.78
9	A"	3122	3087	13.99
10	A"	1056	1044	0.80
11	A"	944	934	0.20
12	A"	766	758	14.44

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.175	0.000
C2	0.000	0.746	0.000
C3	0.653	-0.530	0.000
H4	0.032	1.847	0.000
H5	1.052	-0.960	0.936
H6	1.052	-0.960	-0.936

	N1	C2	C3	H4	H5	H6
N1		1.2634	1.5586	2.2120	2.2730	2.2730
C2	1.2634		1.4340	1.1015	2.2125	2.2125
C3	1.5586	1.4340		2.4574	1.1048	1.1048
H4	2.2120	1.1015	2.4574		3.1303	3.1303
H5	2.2730	2.2125	1.1048	3.1303		1.8725
H6	2.2730	2.2125	1.1048	3.1303	1.8725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.272	N1	C2	H4	138.480
N1	C3	C2	49.728	N1	C3	H5	116.129
N1	C3	H6	116.129	C2	N1	C3	60.000
C2	C3	N1	49.728	C2	C3	H5	120.716
C2	C3	H6	120.716	C3	C2	H4	151.248
H5	C3	H6	115.879

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

using model chemistry: LSDA/cc-pVDZ

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	-0.104
2	C	-0.027
3	C	-0.090
4	H	0.058
5	H	0.081
6	H	0.081

	x	y	z	Total
	1.581	1.259	0.000	2.021
CHELPG
AIM
ESP

	x	y	z
x	3.730	-0.575	0.000
y	-0.575	4.375	0.000
z	0.000	0.000	2.793

<r²>	33.308
(<r²>)^1/2	5.771

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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