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	hartrees
Energy at 0K	-132.513452
Energy at 298.15K	-132.516107
HF Energy	-132.513452
Nuclear repulsion energy	62.860434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3233	1.41
2	A'	3213	3177	24.45
3	A'	1741	1721	8.83
4	A'	1333	1318	10.23
5	A'	1026	1015	3.55
6	A'	861	851	25.70
7	A'	543	537	73.53
8	A"	3208	3172	12.43
9	A"	1122	1109	38.15
10	A"	931	921	18.11
11	A"	731	723	4.34
12	A"	510	504	3.17

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.904	0.000
C2	-0.037	-0.480	0.640
C3	-0.037	-0.480	-0.640
H4	0.942	1.239	0.000
H5	-0.120	-0.906	1.629
H6	-0.120	-0.906	-1.629

	N1	C2	C3	H4	H5	H6
N1		1.5248	1.5248	1.0343	2.4371	2.4371
C2	1.5248		1.2805	2.0785	1.0803	2.3107
C3	1.5248	1.2805		2.0785	2.3107	1.0803
H4	1.0343	2.0785	2.0785		2.8955	2.8955
H5	2.4371	1.0803	2.3107	2.8955		3.2582
H6	2.4371	2.3107	1.0803	2.8955	3.2582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.172	N1	C2	H5	137.984
N1	C3	C2	65.172	N1	C3	H6	137.984
C2	N1	C3	49.655	C2	N1	H4	107.057
C2	C3	H6	156.258	C3	N1	H4	107.057
C3	C2	H5	156.258

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

using model chemistry: PBEPBEultrafine/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	-0.279
2	C	-0.359
3	C	-0.359
4	H	0.089
5	H	0.454
6	H	0.454

	x	y	z	Total
	1.082	-1.551	0.000	1.891
CHELPG
AIM
ESP

	x	y	z
x	3.980	0.146	0.000
y	0.146	5.271	0.000
z	0.000	0.000	5.414

<r²>	33.953
(<r²>)^1/2	5.827