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	hartrees
Energy at 0K	-132.529273
Energy at 298.15K	-132.532334
HF Energy	-132.529273
Nuclear repulsion energy	63.703792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3109	1.08
2	A'	3110	2991	19.52
3	A'	1770	1702	9.09
4	A'	1485	1428	0.21
5	A'	1346	1294	6.75
6	A'	1038	998	0.70
7	A'	997	959	55.66
8	A'	724	696	14.76
9	A"	3207	3083	20.77
10	A"	1103	1060	1.28
11	A"	983	945	0.10
12	A"	803	772	14.57

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.171	0.000
C2	0.000	0.744	0.000
C3	0.652	-0.531	0.000
H4	0.039	1.835	0.000
H5	1.047	-0.958	0.928
H6	1.047	-0.958	-0.928

	N1	C2	C3	H4	H5	H6
N1		1.2581	1.5578	2.1996	2.2655	2.2655
C2	1.2581		1.4316	1.0918	2.2035	2.2035
C3	1.5578	1.4316		2.4439	1.0958	1.0958
H4	2.1996	1.0918	2.4439		3.1115	3.1115
H5	2.2655	2.2035	1.0958	3.1115		1.8567
H6	2.2655	2.2035	1.0958	3.1115	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.445	N1	C2	H4	138.679
N1	C3	C2	49.555	N1	C3	H5	116.163
N1	C3	H6	116.163	C2	N1	C3	60.000
C2	C3	N1	49.555	C2	C3	H5	120.770
C2	C3	H6	120.770	C3	C2	H4	150.876
H5	C3	H6	115.816

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

using model chemistry: PBE1PBE/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	-0.158
2	C	0.011
3	C	-0.018
4	H	0.042
5	H	0.061
6	H	0.061

	x	y	z	Total
	1.664	1.291	0.000	2.106
CHELPG
AIM
ESP

	x	y	z
x	3.725	-0.545	0.000
y	-0.545	4.291	0.000
z	0.000	0.000	2.713

<r²>	33.129
(<r²>)^1/2	5.756

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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