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	hartrees
Energy at 0K	-132.656040
Energy at 298.15K	-132.659134
HF Energy	-132.656040
Nuclear repulsion energy	64.037667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3218	0.21
2	A'	3124	3124	17.24
3	A'	1784	1784	10.42
4	A'	1527	1527	0.28
5	A'	1353	1353	8.78
6	A'	1065	1065	0.14
7	A'	1023	1023	62.65
8	A'	746	746	14.93
9	A"	3215	3215	17.00
10	A"	1128	1128	1.57
11	A"	1004	1004	0.16
12	A"	822	822	18.39

Atom	x (Å)	y (Å)	z (Å)
N1	-0.861	-0.165	0.000
C2	0.000	0.739	0.000
C3	0.652	-0.531	0.000
H4	0.039	1.821	0.000
H5	1.037	-0.956	0.921
H6	1.037	-0.956	-0.921

	N1	C2	C3	H4	H5	H6
N1		1.2486	1.5564	2.1802	2.2525	2.2525
C2	1.2486		1.4276	1.0821	2.1900	2.1900
C3	1.5564	1.4276		2.4301	1.0845	1.0845
H4	2.1802	1.0821	2.4301		3.0908	3.0908
H5	2.2525	2.1900	1.0845	3.0908		1.8410
H6	2.2525	2.1900	1.0845	3.0908	1.8410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.761	N1	C2	H4	138.472
N1	C3	C2	49.239	N1	C3	H5	115.908
N1	C3	H6	115.908	C2	N1	C3	60.000
C2	C3	N1	49.239	C2	C3	H5	120.716
C2	C3	H6	120.716	C3	C2	H4	150.767
H5	C3	H6	116.162

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

using model chemistry: M06-2X/6-311G**

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	-0.228
2	C	0.050
3	C	-0.251
4	H	0.133
5	H	0.148
6	H	0.148

	x	y	z	Total
	1.786	1.287	0.000	2.201
CHELPG
AIM
ESP

	x	y	z
x	3.945	-0.501	0.000
y	-0.501	4.351	0.000
z	0.000	0.000	2.746

<r²>	33.042
(<r²>)^1/2	5.748

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

using model chemistry: M06-2X/6-311G**

States and conformations

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