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	hartrees
Energy at 0K	-132.568446
Energy at 298.15K	-132.571177
HF Energy	-132.568446
Nuclear repulsion energy	63.201696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3232	0.99
2	A'	3282	3140	45.53
3	A'	1816	1738	4.27
4	A'	1405	1344	12.41
5	A'	1097	1049	2.91
6	A'	907	868	21.72
7	A'	564	540	74.46
8	A"	3317	3173	6.90
9	A"	1185	1133	40.07
10	A"	967	925	14.93
11	A"	740	708	6.27
12	A"	570	546	4.12

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.896	0.000
C2	-0.036	-0.476	0.638
C3	-0.036	-0.476	-0.638
H4	0.940	1.231	0.000
H5	-0.128	-0.896	1.626
H6	-0.128	-0.896	-1.626

	N1	C2	C3	H4	H5	H6
N1		1.5130	1.5130	1.0316	2.4213	2.4213
C2	1.5130		1.2769	2.0667	1.0773	2.3052
C3	1.5130	1.2769		2.0667	2.3052	1.0773
H4	1.0316	2.0667	2.0667		2.8818	2.8818
H5	2.4213	1.0773	2.3052	2.8818		3.2526
H6	2.4213	2.3052	1.0773	2.8818	3.2526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.040	N1	C2	H5	137.755
N1	C3	C2	65.040	N1	C3	H6	137.755
C2	N1	C3	49.920	C2	N1	H4	107.107
C2	C3	H6	156.490	C3	N1	H4	107.107
C3	C2	H5	156.490

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

using model chemistry: B3PW91/6-31G*

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	-0.558
2	C	-0.067
3	C	-0.067
4	H	0.303
5	H	0.195
6	H	0.195

	x	y	z	Total
	1.255	-1.710	0.000	2.121
CHELPG
AIM
ESP

	x	y	z
x	2.238	0.420	0.000
y	0.420	3.606	0.000
z	0.000	0.000	4.477

<r²>	33.221
(<r²>)^1/2	5.764