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	hartrees
Energy at 0K	-131.849844
Energy at 298.15K	-131.853015
HF Energy	-131.849844
Nuclear repulsion energy	64.461854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3384	3073	1.19
2	A'	3246	2947	28.39
3	A'	1923	1746	25.05
4	A'	1620	1471	0.36
5	A'	1452	1318	13.15
6	A'	1157	1051	0.01
7	A'	1098	997	60.88
8	A'	775	704	18.72
9	A"	3334	3027	33.07
10	A"	1195	1085	2.50
11	A"	1066	968	0.00
12	A"	890	808	15.23

Atom	x (Å)	y (Å)	z (Å)
N1	-0.856	-0.159	0.000
C2	0.000	0.732	0.000
C3	0.645	-0.529	0.000
H4	0.052	1.812	0.000
H5	1.037	-0.958	0.917
H6	1.037	-0.958	-0.917

	N1	C2	C3	H4	H5	H6
N1		1.2354	1.5457	2.1694	2.2498	2.2498
C2	1.2354		1.4163	1.0810	2.1840	2.1840
C3	1.5457	1.4163		2.4148	1.0856	1.0856
H4	2.1694	1.0810	2.4148		3.0790	3.0790
H5	2.2498	2.1840	1.0856	3.0790		1.8345
H6	2.2498	2.1840	1.0856	3.0790	1.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.940	N1	C2	H4	138.870
N1	C3	C2	49.060	N1	C3	H5	116.428
N1	C3	H6	116.428	C2	N1	C3	60.000
C2	C3	N1	49.060	C2	C3	H5	121.042
C2	C3	H6	121.042	C3	C2	H4	150.191
H5	C3	H6	115.336

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

using model chemistry: HF/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	-0.222
2	C	0.022
3	C	0.040
4	H	0.054
5	H	0.053
6	H	0.053

	x	y	z	Total
	1.953	1.403	0.000	2.405
CHELPG
AIM
ESP

	x	y	z
x	3.716	-0.521	0.000
y	-0.521	4.196	0.000
z	0.000	0.000	2.610

<r²>	32.806
(<r²>)^1/2	5.728

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

using model chemistry: HF/cc-pVDZ

States and conformations

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