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	hartrees
Energy at 0K	-132.515672
Energy at 298.15K	-132.518404
HF Energy	-132.515672
Nuclear repulsion energy	62.189212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3274	2.46
2	A'	3225	3089	50.87
3	A'	1777	1702	3.59
4	A'	1381	1322	14.40
5	A'	1031	988	1.03
6	A'	863	826	22.41
7	A'	620	594	106.14
8	A"	3353	3211	12.17
9	A"	1163	1113	42.44
10	A"	992	950	15.82
11	A"	792	759	8.78
12	A"	510	489	4.32

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.923	0.000
C2	-0.036	-0.491	0.644
C3	-0.036	-0.491	-0.644
H4	0.943	1.272	0.000
H5	-0.134	-0.924	1.620
H6	-0.134	-0.924	-1.620

	N1	C2	C3	H4	H5	H6
N1		1.5535	1.5535	1.0391	2.4585	2.4585
C2	1.5535		1.2875	2.1162	1.0722	2.3064
C3	1.5535	1.2875		2.1162	2.3064	1.0722
H4	1.0391	2.1162	2.1162		2.9334	2.9334
H5	2.4585	1.0722	2.3064	2.9334		3.2390
H6	2.4585	2.3064	1.0722	2.9334	3.2390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.520	N1	C2	H5	138.145
N1	C3	C2	65.520	N1	C3	H6	138.145
C2	N1	C3	48.960	C2	N1	H4	107.770
C2	C3	H6	155.517	C3	N1	H4	107.770
C3	C2	H5	155.517

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

using model chemistry: B3PW91/6-31G

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	-0.542
2	C	-0.074
3	C	-0.074
4	H	0.282
5	H	0.205
6	H	0.205

	x	y	z	Total
	1.458	-1.936	0.000	2.424
CHELPG
AIM
ESP

	x	y	z
x	2.155	0.452	0.000
y	0.452	3.710	0.000
z	0.000	0.000	4.421

<r²>	34.156
(<r²>)^1/2	5.844