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	hartrees
Energy at 0K	-132.680638
Energy at 298.15K	-132.683368
HF Energy	-132.680638
Nuclear repulsion energy	63.300136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3348	1.73
2	A'	3325	3325	20.59
3	A'	1791	1791	8.87
4	A'	1374	1374	12.95
5	A'	1056	1056	3.45
6	A'	890	890	28.28
7	A'	572	572	80.91
8	A"	3288	3288	14.39
9	A"	1157	1157	39.79
10	A"	978	978	17.47
11	A"	774	774	6.71
12	A"	536	536	3.92

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.899	0.000
C2	-0.036	-0.478	0.635
C3	-0.036	-0.478	-0.635
H4	0.929	1.239	0.000
H5	-0.124	-0.900	1.616
H6	-0.124	-0.900	-1.616

	N1	C2	C3	H4	H5	H6
N1		1.5164	1.5164	1.0234	2.4202	2.4202
C2	1.5164		1.2691	2.0697	1.0718	2.2911
C3	1.5164	1.2691		2.0697	2.2911	1.0718
H4	1.0234	2.0697	2.0697		2.8808	2.8808
H5	2.4202	1.0718	2.2911	2.8808		3.2311
H6	2.4202	2.2911	1.0718	2.8808	3.2311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.264	N1	C2	H5	137.823
N1	C3	C2	65.264	N1	C3	H6	137.823
C2	N1	C3	49.472	C2	N1	H4	107.561
C2	C3	H6	156.250	C3	N1	H4	107.561
C3	C2	H5	156.250

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.363
2	C	-0.107
3	C	-0.107
4	H	0.143
5	H	0.217
6	H	0.217

	x	y	z	Total
	1.115	-1.629	0.000	1.974
CHELPG
AIM
ESP

	x	y	z
x	3.258	0.287	0.000
y	0.287	4.496	0.000
z	0.000	0.000	5.020

<r²>	33.539
(<r²>)^1/2	5.791