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	hartrees
Energy at 0K	-131.717223
Energy at 298.15K	-131.720193
HF Energy	-131.717223
Nuclear repulsion energy	62.862435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3648	3283	9.48
2	A'	3609	3248	1.34
3	A'	1869	1682	11.52
4	A'	1439	1295	19.93
5	A'	1114	1003	2.54
6	A'	961	865	51.19
7	A'	734	661	149.67
8	A"	3540	3186	25.06
9	A"	1249	1124	60.85
10	A"	1116	1005	13.24
11	A"	912	821	11.68
12	A"	648	583	7.84

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.909	0.000
C2	-0.035	-0.487	0.639
C3	-0.035	-0.487	-0.639
H4	0.896	1.304	0.000
H5	-0.119	-0.908	1.608
H6	-0.119	-0.908	-1.608

	N1	C2	C3	H4	H5	H6
N1		1.5357	1.5357	1.0106	2.4274	2.4274
C2	1.5357		1.2784	2.1175	1.0591	2.2874
C3	1.5357	1.2784		2.1175	2.2874	1.0591
H4	1.0106	2.1175	2.1175		2.9168	2.9168
H5	2.4274	1.0591	2.2874	2.9168		3.2152
H6	2.4274	2.2874	1.0591	2.9168	3.2152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.402	N1	C2	H5	137.864
N1	C3	C2	65.402	N1	C3	H6	137.864
C2	N1	C3	49.195	C2	N1	H4	110.835
C2	C3	H6	156.111	C3	N1	H4	110.835
C3	C2	H5	156.111

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

using model chemistry: HF/LANL2DZ

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	-0.526
2	C	-0.117
3	C	-0.117
4	H	0.276
5	H	0.242
6	H	0.242

	x	y	z	Total
	1.588	-2.044	0.000	2.588
CHELPG
AIM
ESP

	x	y	z
x	2.030	0.327	0.000
y	0.327	3.940	0.000
z	0.000	0.000	4.674

<r²>	34.074
(<r²>)^1/2	5.837