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	hartrees
Energy at 0K	-132.612735
Energy at 298.15K	-132.615486
HF Energy	-132.612735
Nuclear repulsion energy	63.440600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3217	0.48
2	A'	3343	3191	39.72
3	A'	1811	1729	5.66
4	A'	1405	1341	13.88
5	A'	1097	1047	3.91
6	A'	908	866	28.51
7	A'	562	536	89.18
8	A"	3307	3156	7.22
9	A"	1194	1140	43.73
10	A"	968	923	15.40
11	A"	751	717	6.76
12	A"	575	549	6.82

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.893	0.000
C2	-0.035	-0.475	0.636
C3	-0.035	-0.475	-0.636
H4	0.932	1.230	0.000
H5	-0.135	-0.893	1.620
H6	-0.135	-0.893	-1.620

	N1	C2	C3	H4	H5	H6
N1		1.5079	1.5079	1.0242	2.4129	2.4129
C2	1.5079		1.2714	2.0606	1.0741	2.2963
C3	1.5079	1.2714		2.0606	2.2963	1.0741
H4	1.0242	2.0606	2.0606		2.8759	2.8759
H5	2.4129	1.0741	2.2963	2.8759		3.2400
H6	2.4129	2.2963	1.0741	2.8759	3.2400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.066	N1	C2	H5	137.669
N1	C3	C2	65.066	N1	C3	H6	137.669
C2	N1	C3	49.867	C2	N1	H4	107.394
C2	C3	H6	156.403	C3	N1	H4	107.394
C3	C2	H5	156.403

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

using model chemistry: mPW1PW91/6-311G*

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	-0.483
2	C	-0.130
3	C	-0.130
4	H	0.299
5	H	0.223
6	H	0.223

	x	y	z	Total
	1.234	-1.662	0.000	2.070
CHELPG
AIM
ESP

	x	y	z
x	2.526	0.369	0.000
y	0.369	3.801	0.000
z	0.000	0.000	4.598

<r²>	33.201
(<r²>)^1/2	5.762