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	hartrees
Energy at 0K	-132.516132
Energy at 298.15K	-132.518934
HF Energy	-132.516132
Nuclear repulsion energy	63.589975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3239	14.12
2	A'	3365	3235	2.23
3	A'	1807	1737	9.40
4	A'	1375	1322	12.72
5	A'	1087	1045	8.55
6	A'	912	877	28.96
7	A'	582	560	79.77
8	A"	3300	3173	18.26
9	A"	1170	1125	41.02
10	A"	985	947	17.43
11	A"	787	757	5.68
12	A"	598	575	4.17

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.889	0.000
C2	-0.036	-0.473	0.635
C3	-0.036	-0.473	-0.635
H4	0.926	1.235	0.000
H5	-0.120	-0.894	1.618
H6	-0.120	-0.894	-1.618

	N1	C2	C3	H4	H5	H6
N1		1.5026	1.5026	1.0224	2.4092	2.4092
C2	1.5026		1.2693	2.0604	1.0730	2.2932
C3	1.5026	1.2693		2.0604	2.2932	1.0730
H4	1.0224	2.0604	2.0604		2.8714	2.8714
H5	2.4092	1.0730	2.2932	2.8714		3.2361
H6	2.4092	2.2932	1.0730	2.8714	3.2361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.017	N1	C2	H5	137.958
N1	C3	C2	65.017	N1	C3	H6	137.958
C2	N1	C3	49.965	C2	N1	H4	107.853
C2	C3	H6	156.417	C3	N1	H4	107.853
C3	C2	H5	156.417

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	-0.293
2	C	-0.386
3	C	-0.386
4	H	0.102
5	H	0.482
6	H	0.482

	x	y	z	Total
	1.119	-1.567	0.000	1.925
CHELPG
AIM
ESP

	x	y	z
x	3.767	0.141	0.000
y	0.141	4.970	0.000
z	0.000	0.000	5.201

<r²>	33.308
(<r²>)^1/2	5.771