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	hartrees
Energy at 0K	-131.042294
Energy at 298.15K	-131.045293
HF Energy	-131.042294
Nuclear repulsion energy	61.951153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3473	28.32
2	A'	3343	3343	2.05
3	A'	1756	1756	0.57
4	A'	1603	1603	0.82
5	A'	1378	1378	7.78
6	A'	1096	1096	25.05
7	A'	1044	1044	7.13
8	A'	884	884	2.29
9	A"	3495	3495	2.07
10	A"	1153	1153	4.83
11	A"	1043	1043	0.29
12	A"	786	786	12.67

Atom	x (Å)	y (Å)	z (Å)
N1	-0.889	-0.198	0.000
C2	0.000	0.777	0.000
C3	0.666	-0.539	0.000
H4	0.064	1.873	0.000
H5	1.081	-0.958	0.931
H6	1.081	-0.958	-0.931

	N1	C2	C3	H4	H5	H6
N1		1.3188	1.5914	2.2800	2.3078	2.3078
C2	1.3188		1.4741	1.0988	2.2457	2.2457
C3	1.5914	1.4741		2.4861	1.1024	1.1024
H4	2.2800	1.0988	2.4861		3.1490	3.1490
H5	2.3078	2.2457	1.1024	3.1490		1.8623
H6	2.3078	2.2457	1.1024	3.1490	1.8623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	69.214	N1	C2	H4	140.979
N1	C3	C2	50.786	N1	C3	H5	116.726
N1	C3	H6	116.726	C2	N1	C3	60.000
C2	C3	N1	50.786	C2	C3	H5	120.612
C2	C3	H6	120.612	C3	C2	H4	149.807
H5	C3	H6	115.276

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

using model chemistry: TPSSh/STO-3G

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	-0.153
2	C	-0.015
3	C	-0.104
4	H	0.114
5	H	0.079
6	H	0.079

	x	y	z	Total
	1.363	1.068	0.000	1.732
CHELPG
AIM
ESP

	x	y	z
x	1.906	-0.363	0.000
y	-0.363	2.518	0.000
z	0.000	0.000	1.239

<r²>	33.692
(<r²>)^1/2	5.805

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

using model chemistry: TPSSh/STO-3G

States and conformations

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