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	hartrees
Energy at 0K	-132.584982
Energy at 298.15K	-132.587786
HF Energy	-132.584982
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3242	11.74
2	A'	3387	3226	2.15
3	A'	1820	1733	10.06
4	A'	1362	1297	12.77
5	A'	1100	1048	5.93
6	A'	914	871	30.85
7	A'	594	565	102.41
8	A"	3326	3167	16.56
9	A"	1176	1120	49.99
10	A"	997	949	14.14
11	A"	790	752	9.59
12	A"	601	573	7.27

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.894	0.000
C2	-0.034	-0.475	0.638
C3	-0.034	-0.475	-0.638
H4	0.931	1.239	0.000
H5	-0.139	-0.897	1.621
H6	-0.139	-0.897	-1.621

	N1	C2	C3	H4	H5	H6
N1		1.5104	1.5104	1.0252	2.4182	2.4182
C2	1.5104		1.2760	2.0681	1.0750	2.3005
C3	1.5104	1.2760		2.0681	2.3005	1.0750
H4	1.0252	2.0681	2.0681		2.8875	2.8875
H5	2.4182	1.0750	2.3005	2.8875		3.2420
H6	2.4182	2.3005	1.0750	2.8875	3.2420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.014	N1	C2	H5	137.926
N1	C3	C2	65.014	N1	C3	H6	137.926
C2	N1	C3	49.972	C2	N1	H4	107.764
C2	C3	H6	156.121	C3	N1	H4	107.764
C3	C2	H5	156.121

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

using model chemistry: wB97X-D/6-31+G**

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	-0.415
2	C	-0.121
3	C	-0.121
4	H	0.278
5	H	0.190
6	H	0.190

	x	y	z	Total
	1.303	-1.807	0.000	2.228
CHELPG
AIM
ESP

	x	y	z
x	3.060	0.159	0.000
y	0.159	4.383	0.000
z	0.000	0.000	4.926

<r²>	33.505
(<r²>)^1/2	5.788