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	hartrees
Energy at 0K	-132.471683
Energy at 298.15K	-132.474375
HF Energy	-132.330738
Nuclear repulsion energy	62.977932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3225	1.13
2	A'	3307	3139	40.87
3	A'	1791	1700	4.78
4	A'	1411	1339	12.79
5	A'	1086	1031	1.57
6	A'	900	855	20.37
7	A'	552	524	70.61
8	A"	3339	3170	7.87
9	A"	1179	1119	39.31
10	A"	980	930	15.42
11	A"	719	682	6.02
12	A"	538	511	2.79

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.903	0.000
C2	-0.036	-0.479	0.640
C3	-0.036	-0.479	-0.640
H4	0.940	1.231	0.000
H5	-0.128	-0.900	1.625
H6	-0.128	-0.900	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.5230	1.5230	1.0302	2.4286	2.4286
C2	1.5230		1.2795	2.0710	1.0751	2.3052
C3	1.5230	1.2795		2.0710	2.3052	1.0751
H4	1.0302	2.0710	2.0710		2.8852	2.8852
H5	2.4286	1.0751	2.3052	2.8852		3.2498
H6	2.4286	2.3052	1.0751	2.8852	3.2498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.163	N1	C2	H5	137.712
N1	C3	C2	65.163	N1	C3	H6	137.712
C2	N1	C3	49.674	C2	N1	H4	106.823
C2	C3	H6	156.400	C3	N1	H4	106.823
C3	C2	H5	156.400

All results from a given calculation for CHNHCH (1H-Azirine)

using model chemistry: B2PLYP/6-31G*

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	-0.552
2	C	-0.057
3	C	-0.057
4	H	0.296
5	H	0.185
6	H	0.185

	x	y	z	Total
	1.256	-1.739	0.000	2.145
CHELPG
AIM
ESP

	x	y	z
x	2.210	0.420	0.000
y	0.420	3.608	0.000
z	0.000	0.000	4.419

<r²>	33.485
(<r²>)^1/2	5.787