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	hartrees
Energy at 0K	-131.798770
Energy at 298.15K	-131.801745
HF Energy	-131.798770
Nuclear repulsion energy	63.945551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3292	8.10
2	A'	3529	3213	3.18
3	A'	1925	1753	14.93
4	A'	1458	1328	18.81
5	A'	1166	1062	18.86
6	A'	992	903	36.07
7	A'	663	603	99.51
8	A"	3461	3151	23.01
9	A"	1250	1139	47.51
10	A"	1088	991	17.84
11	A"	861	784	7.99
12	A"	696	633	6.22

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.883	0.000
C2	-0.036	-0.471	0.631
C3	-0.036	-0.471	-0.631
H4	0.907	1.244	0.000
H5	-0.114	-0.886	1.614
H6	-0.114	-0.886	-1.614

	N1	C2	C3	H4	H5	H6
N1		1.4936	1.4936	1.0097	2.3961	2.3961
C2	1.4936		1.2626	2.0566	1.0700	2.2850
C3	1.4936	1.2626		2.0566	2.2850	1.0700
H4	1.0097	2.0566	2.0566		2.8614	2.8614
H5	2.3961	1.0700	2.2850	2.8614		3.2285
H6	2.3961	2.2850	1.0700	2.8614	3.2285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.997	N1	C2	H5	137.747
N1	C3	C2	64.997	N1	C3	H6	137.747
C2	N1	C3	50.006	C2	N1	H4	108.940
C2	C3	H6	156.729	C3	N1	H4	108.940
C3	C2	H5	156.729

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.605
2	C	0.542
3	C	0.542
4	H	0.028
5	H	-0.253
6	H	-0.253

	x	y	z	Total
	1.189	-1.679	0.000	2.057
CHELPG
AIM
ESP

	x	y	z
x	3.554	0.142	0.000
y	0.142	4.666	0.000
z	0.000	0.000	5.094

<r²>	33.156
(<r²>)^1/2	5.758