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	hartrees
Energy at 0K	-132.608051
Energy at 298.15K	-132.610807
HF Energy	-132.608051
Nuclear repulsion energy	63.232976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3241	2.22
2	A'	3358	3218	16.23
3	A'	1809	1734	9.97
4	A'	1360	1303	12.62
5	A'	1086	1040	8.14
6	A'	908	870	27.75
7	A'	556	533	81.45
8	A"	3318	3180	16.91
9	A"	1163	1114	40.93
10	A"	972	932	16.95
11	A"	743	712	4.86
12	A"	584	560	5.37

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.893	0.000
C2	-0.036	-0.474	0.640
C3	-0.036	-0.474	-0.640
H4	0.932	1.237	0.000
H5	-0.128	-0.898	1.628
H6	-0.128	-0.898	-1.628

	N1	C2	C3	H4	H5	H6
N1		1.5097	1.5097	1.0269	2.4225	2.4225
C2	1.5097		1.2794	2.0672	1.0794	2.3089
C3	1.5097	1.2794		2.0672	2.3089	1.0794
H4	1.0269	2.0672	2.0672		2.8865	2.8865
H5	2.4225	1.0794	2.3089	2.8865		3.2560
H6	2.4225	2.3089	1.0794	2.8865	3.2560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.930	N1	C2	H5	138.062
N1	C3	C2	64.930	N1	C3	H6	138.062
C2	N1	C3	50.140	C2	N1	H4	107.638
C2	C3	H6	156.294	C3	N1	H4	107.638
C3	C2	H5	156.294

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.436
2	C	0.538
3	C	0.538
4	H	0.023
5	H	-0.332
6	H	-0.332

	x	y	z	Total
	1.110	-1.576	0.000	1.928
CHELPG
AIM
ESP

	x	y	z
x	3.739	0.154	0.000
y	0.154	4.940	0.000
z	0.000	0.000	5.226

<r²>	33.566
(<r²>)^1/2	5.794