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	hartrees
Energy at 0K	-131.717603
Energy at 298.15K	-131.720573
HF Energy	-131.717603
Nuclear repulsion energy	62.868518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3648	3285	8.89
2	A'	3609	3250	1.40
3	A'	1868	1682	11.34
4	A'	1439	1296	19.97
5	A'	1114	1003	2.52
6	A'	961	865	51.57
7	A'	734	661	150.47
8	A"	3539	3187	25.42
9	A"	1249	1125	60.83
10	A"	1117	1006	13.19
11	A"	913	822	11.76
12	A"	647	583	7.90

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.909	0.000
C2	-0.035	-0.488	0.639
C3	-0.035	-0.488	-0.639
H4	0.896	1.304	0.000
H5	-0.120	-0.908	1.607
H6	-0.120	-0.908	-1.607

	N1	C2	C3	H4	H5	H6
N1		1.5357	1.5357	1.0105	2.4271	2.4271
C2	1.5357		1.2781	2.1173	1.0591	2.2870
C3	1.5357	1.2781		2.1173	2.2870	1.0591
H4	1.0105	2.1173	2.1173		2.9165	2.9165
H5	2.4271	1.0591	2.2870	2.9165		3.2150
H6	2.4271	2.2870	1.0591	2.9165	3.2150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.410	N1	C2	H5	137.835
N1	C3	C2	65.410	N1	C3	H6	137.835
C2	N1	C3	49.180	C2	N1	H4	110.827
C2	C3	H6	156.126	C3	N1	H4	110.827
C3	C2	H5	156.126

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

using model chemistry: HF/SDD

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	-0.528
2	C	-0.116
3	C	-0.116
4	H	0.278
5	H	0.241
6	H	0.241

	x	y	z	Total
	1.580	-2.042	0.000	2.582
CHELPG
AIM
ESP

	x	y	z
x	2.058	0.326	0.000
y	0.326	3.943	0.000
z	0.000	0.000	4.674

<r²>	34.067
(<r²>)^1/2	5.837