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	hartrees
Energy at 0K	-132.679046
Energy at 298.15K	-132.681789
HF Energy	-132.679046
Nuclear repulsion energy	63.298654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3237	2.02
2	A'	3327	3219	16.24
3	A'	1790	1732	10.33
4	A'	1368	1323	12.38
5	A'	1053	1018	4.74
6	A'	889	860	29.42
7	A'	575	557	78.25
8	A"	3283	3176	15.65
9	A"	1152	1115	40.33
10	A"	983	951	18.34
11	A"	778	753	5.72
12	A"	539	521	2.98

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.900	0.000
C2	-0.036	-0.478	0.634
C3	-0.036	-0.478	-0.634
H4	0.927	1.243	0.000
H5	-0.118	-0.901	1.615
H6	-0.118	-0.901	-1.615

	N1	C2	C3	H4	H5	H6
N1		1.5167	1.5167	1.0231	2.4203	2.4203
C2	1.5167		1.2688	2.0724	1.0712	2.2905
C3	1.5167	1.2688		2.0724	2.2905	1.0712
H4	1.0231	2.0724	2.0724		2.8811	2.8811
H5	2.4203	1.0712	2.2905	2.8811		3.2305
H6	2.4203	2.2905	1.0712	2.8811	3.2305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.275	N1	C2	H5	137.861
N1	C3	C2	65.275	N1	C3	H6	137.861
C2	N1	C3	49.450	C2	N1	H4	107.779
C2	C3	H6	156.294	C3	N1	H4	107.779
C3	C2	H5	156.294

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

using model chemistry: B3LYPultrafine/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	-0.313
2	C	-0.325
3	C	-0.325
4	H	0.091
5	H	0.436
6	H	0.436

	x	y	z	Total
	1.120	-1.623	0.000	1.972
CHELPG
AIM
ESP

	x	y	z
x	3.837	0.136	0.000
y	0.136	5.107	0.000
z	0.000	0.000	5.266

<r²>	33.641
(<r²>)^1/2	5.800