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	hartrees
Energy at 0K	-132.471270
Energy at 298.15K	-132.473880
HF Energy	-132.471270
Nuclear repulsion energy	62.615276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3253	1.62
2	A'	3209	3173	22.41
3	A'	1747	1727	8.79
4	A'	1314	1299	8.78
5	A'	1037	1025	2.65
6	A'	864	854	27.21
7	A'	533	527	90.98
8	A"	3232	3195	12.40
9	A"	1128	1115	46.94
10	A"	918	908	14.72
11	A"	701	693	7.54
12	A"	496	490	6.14

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.905	0.000
C2	-0.035	-0.481	0.645
C3	-0.035	-0.481	-0.645
H4	0.950	1.237	0.000
H5	-0.142	-0.904	1.637
H6	-0.142	-0.904	-1.637

	N1	C2	C3	H4	H5	H6
N1		1.5284	1.5284	1.0390	2.4422	2.4422
C2	1.5284		1.2899	2.0822	1.0842	2.3237
C3	1.5284	1.2899		2.0822	2.3237	1.0842
H4	1.0390	2.0822	2.0822		2.9080	2.9080
H5	2.4422	1.0842	2.3237	2.9080		3.2748
H6	2.4422	2.3237	1.0842	2.9080	3.2748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.041	N1	C2	H5	137.734
N1	C3	C2	65.041	N1	C3	H6	137.734
C2	N1	C3	49.917	C2	N1	H4	106.837
C2	C3	H6	156.258	C3	N1	H4	106.837
C3	C2	H5	156.258

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

using model chemistry: PBEPBE/6-31+G**

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	-0.391
2	C	-0.114
3	C	-0.114
4	H	0.277
5	H	0.171
6	H	0.171

	x	y	z	Total
	1.254	-1.690	0.000	2.104
CHELPG
AIM
ESP

	x	y	z
x	3.256	0.136	0.000
y	0.136	4.657	0.000
z	0.000	0.000	5.112

<r²>	34.150
(<r²>)^1/2	5.844