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	hartrees
Energy at 0K	-22.164453
Energy at 298.15K	-22.167412
HF Energy	-22.164453
Nuclear repulsion energy	33.343564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3284	12.51
2	A'	3584	3230	1.17
3	A'	1876	1691	12.24
4	A'	1413	1274	18.44
5	A'	1112	1002	4.02
6	A'	955	861	44.08
7	A'	718	647	165.40
8	A"	3509	3163	24.55
9	A"	1250	1127	56.75
10	A"	1082	975	13.54
11	A"	882	795	11.82
12	A"	664	599	9.82

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.912	0.000
C2	-0.035	-0.488	0.649
C3	-0.035	-0.488	-0.649
H4	0.906	1.294	0.000
H5	-0.122	-0.911	1.623
H6	-0.122	-0.911	-1.623

	N1	C2	C3	H4	H5	H6
N1		1.5431	1.5431	1.0151	2.4423	2.4423
C2	1.5431		1.2977	2.1168	1.0655	2.3125
C3	1.5431	1.2977		2.1168	2.3125	1.0655
H4	1.0151	2.1168	2.1168		2.9244	2.9244
H5	2.4423	1.0655	2.3125	2.9244		3.2458
H6	2.4423	2.3125	1.0655	2.9244	3.2458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.134	N1	C2	H5	138.126
N1	C3	C2	65.134	N1	C3	H6	138.126
C2	N1	C3	49.732	C2	N1	H4	109.961
C2	C3	H6	156.083	C3	N1	H4	109.961
C3	C2	H5	156.083

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

using model chemistry: HF/CEP-31G

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	-0.449
2	C	-0.192
3	C	-0.192
4	H	0.222
5	H	0.306
6	H	0.306

	x	y	z	Total
	1.612	-2.077	0.000	2.629
CHELPG
AIM
ESP

	x	y	z
x	2.126	0.330	0.000
y	0.330	4.026	0.000
z	0.000	0.000	4.806

<r²>	30.061
(<r²>)^1/2	5.483