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	hartrees
Energy at 0K	-132.669000
Energy at 298.15K	-132.672081
HF Energy	-132.669000
Nuclear repulsion energy	64.221876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3092	1.34
2	A'	3119	2989	25.30
3	A'	1765	1692	10.14
4	A'	1514	1451	0.19
5	A'	1340	1285	7.16
6	A'	1063	1019	0.20
7	A'	1011	969	52.95
8	A'	728	698	15.50
9	A"	3205	3072	18.78
10	A"	1117	1070	1.84
11	A"	996	954	0.19
12	A"	815	781	16.72

Atom	x (Å)	y (Å)	z (Å)
N1	-0.858	-0.167	0.000
C2	0.000	0.738	0.000
C3	0.649	-0.528	0.000
H4	0.039	1.816	0.000
H5	1.036	-0.952	0.917
H6	1.036	-0.952	-0.917

	N1	C2	C3	H4	H5	H6
N1		1.2466	1.5500	2.1760	2.2460	2.2460
C2	1.2466		1.4228	1.0790	2.1836	2.1836
C3	1.5500	1.4228		2.4226	1.0816	1.0816
H4	2.1760	1.0790	2.4226		3.0814	3.0814
H5	2.2460	2.1836	1.0816	3.0814		1.8344
H6	2.2460	2.1836	1.0816	3.0814	1.8344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.644	N1	C2	H4	138.561
N1	C3	C2	49.356	N1	C3	H5	116.042
N1	C3	H6	116.042	C2	N1	C3	60.000
C2	C3	N1	49.356	C2	C3	H5	120.749
C2	C3	H6	120.749	C3	C2	H4	150.795
H5	C3	H6	115.986

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

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.370
2	C	-0.492
3	C	-0.389
4	H	0.520
5	H	0.366
6	H	0.366

	x	y	z	Total
	1.797	1.255	0.000	2.192
CHELPG
AIM
ESP

	x	y	z
x	4.693	-0.405	0.000
y	-0.405	4.798	0.000
z	0.000	0.000	3.469

<r²>	32.944
(<r²>)^1/2	5.740

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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