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	hartrees
Energy at 0K	-132.709728
Energy at 298.15K	-132.712771
HF Energy	-132.709728
Nuclear repulsion energy	63.401590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3097	2.97
2	A'	3095	2994	29.92
3	A'	1718	1661	9.09
4	A'	1505	1456	0.05
5	A'	1309	1267	6.82
6	A'	1041	1007	0.41
7	A'	997	964	51.01
8	A'	695	672	14.23
9	A"	3188	3084	24.58
10	A"	1102	1066	1.89
11	A"	975	943	0.24
12	A"	788	762	17.93

Atom	x (Å)	y (Å)	z (Å)
N1	-0.869	-0.170	0.000
C2	0.000	0.748	0.000
C3	0.659	-0.535	0.000
H4	0.039	1.837	0.000
H5	1.045	-0.963	0.927
H6	1.045	-0.963	-0.927

	N1	C2	C3	H4	H5	H6
N1		1.2642	1.5711	2.2028	2.2706	2.2706
C2	1.2642		1.4424	1.0894	2.2096	2.2096
C3	1.5711	1.4424		2.4513	1.0923	1.0923
H4	2.2028	1.0894	2.4513		3.1166	3.1166
H5	2.2706	2.2096	1.0923	3.1166		1.8548
H6	2.2706	2.2096	1.0923	3.1166	1.8548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.620	N1	C2	H4	138.642
N1	C3	C2	49.380	N1	C3	H5	115.807
N1	C3	H6	115.807	C2	N1	C3	60.000
C2	C3	N1	49.380	C2	C3	H5	120.705
C2	C3	H6	120.705	C3	C2	H4	150.738
H5	C3	H6	116.217

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

using model chemistry: TPSSh/aug-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	-0.455
2	C	0.491
3	C	0.874
4	H	-0.205
5	H	-0.352
6	H	-0.352

	x	y	z	Total
	1.792	1.249	0.000	2.184
CHELPG
AIM
ESP

	x	y	z
x	4.837	-0.423	0.000
y	-0.423	4.941	0.000
z	0.000	0.000	3.523

<r²>	33.565
(<r²>)^1/2	5.794

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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