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	hartrees
Energy at 0K	-131.933458
Energy at 298.15K	-131.936449
HF Energy	-131.933458
Nuclear repulsion energy	62.240869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3146	2.15
2	A'	3149	3051	9.31
3	A'	1605	1555	4.48
4	A'	1514	1467	0.55
5	A'	1191	1154	17.85
6	A'	1013	982	10.02
7	A'	955	925	60.06
8	A'	645	625	4.31
9	A"	3255	3153	17.38
10	A"	1102	1068	1.46
11	A"	959	929	0.05
12	A"	806	781	29.84

Atom	x (Å)	y (Å)	z (Å)
N1	-0.895	-0.155	0.000
C2	0.000	0.761	0.000
C3	0.684	-0.559	0.000
H4	0.072	1.836	0.000
H5	1.046	-0.981	0.930
H6	1.046	-0.981	-0.930

	N1	C2	C3	H4	H5	H6
N1		1.2810	1.6304	2.2134	2.3056	2.3056
C2	1.2810		1.4868	1.0773	2.2343	2.2343
C3	1.6304	1.4868		2.4720	1.0833	1.0833
H4	2.2134	1.0773	2.4720		3.1220	3.1220
H5	2.3056	2.2343	1.0833	3.1220		1.8601
H6	2.3056	2.2343	1.0833	3.1220	1.8601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.741	N1	C2	H4	139.471
N1	C3	C2	48.259	N1	C3	H5	114.839
N1	C3	H6	114.839	C2	N1	C3	60.000
C2	C3	N1	48.259	C2	C3	H5	119.945
C2	C3	H6	119.945	C3	C2	H4	148.788
H5	C3	H6	118.294

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

using model chemistry: TPSSh/3-21G

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	-0.355
2	C	0.032
3	C	-0.378
4	H	0.234
5	H	0.233
6	H	0.233

	x	y	z	Total
	1.831	1.222	0.000	2.201
CHELPG
AIM
ESP

	x	y	z
x	3.463	-0.643	0.000
y	-0.643	4.063	0.000
z	0.000	0.000	2.270

<r²>	34.317
(<r²>)^1/2	5.858

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

using model chemistry: TPSSh/3-21G

States and conformations

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