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	hartrees
Energy at 0K	-132.662863
Energy at 298.15K	-132.665816
HF Energy	-132.662863
Nuclear repulsion energy	63.054201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3083	10.76
2	A'	3015	3008	29.56
3	A'	1672	1668	7.45
4	A'	1475	1471	0.03
5	A'	1245	1242	10.43
6	A'	993	990	1.63
7	A'	943	940	57.47
8	A'	627	625	12.33
9	A"	3101	3094	32.24
10	A"	1088	1085	1.16
11	A"	945	943	0.38
12	A"	753	751	15.60

Atom	x (Å)	y (Å)	z (Å)
N1	-0.877	-0.160	0.000
C2	0.000	0.749	0.000
C3	0.668	-0.544	0.000
H4	0.036	1.841	0.000
H5	1.047	-0.979	0.928
H6	1.047	-0.979	-0.928

	N1	C2	C3	H4	H5	H6
N1		1.2631	1.5918	2.1994	2.2873	2.2873
C2	1.2631		1.4555	1.0923	2.2235	2.2235
C3	1.5918	1.4555		2.4671	1.0927	1.0927
H4	2.1994	1.0923	2.4671		3.1359	3.1359
H5	2.2873	2.2235	1.0927	3.1359		1.8559
H6	2.2873	2.2235	1.0927	3.1359	1.8559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.277	N1	C2	H4	137.950
N1	C3	C2	48.723	N1	C3	H5	115.624
N1	C3	H6	115.624	C2	N1	C3	60.000
C2	C3	N1	48.723	C2	C3	H5	120.856
C2	C3	H6	120.856	C3	C2	H4	150.773
H5	C3	H6	116.266

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

using model chemistry: BLYP/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	-0.185
2	C	-0.031
3	C	-0.392
4	H	0.199
5	H	0.205
6	H	0.205

	x	y	z	Total
	1.675	1.216	0.000	2.070
CHELPG
AIM
ESP

	x	y	z
x	4.032	-0.575	0.000
y	-0.575	4.532	0.000
z	0.000	0.000	2.840

<r²>	33.848
(<r²>)^1/2	5.818

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

using model chemistry: BLYP/6-311G*

States and conformations

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