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	hartrees
Energy at 0K	-132.508443
Energy at 298.15K	-132.511236
HF Energy	-132.508443
Nuclear repulsion energy	63.539330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3235	2.51
2	A'	3354	3219	21.89
3	A'	1815	1741	8.18
4	A'	1366	1310	11.00
5	A'	1092	1048	4.62
6	A'	912	875	29.84
7	A'	585	562	94.51
8	A"	3309	3175	19.40
9	A"	1175	1127	44.89
10	A"	986	946	14.79
11	A"	784	752	8.93
12	A"	586	563	6.75

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.891	0.000
C2	-0.035	-0.473	0.635
C3	-0.035	-0.473	-0.635
H4	0.931	1.231	0.000
H5	-0.134	-0.895	1.618
H6	-0.134	-0.895	-1.618

	N1	C2	C3	H4	H5	H6
N1		1.5041	1.5041	1.0242	2.4112	2.4112
C2	1.5041		1.2700	2.0590	1.0741	2.2941
C3	1.5041	1.2700		2.0590	2.2941	1.0741
H4	1.0242	2.0590	2.0590		2.8758	2.8758
H5	2.4112	1.0741	2.2941	2.8758		3.2357
H6	2.4112	2.2941	1.0741	2.8758	3.2357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.027	N1	C2	H5	137.920
N1	C3	C2	65.027	N1	C3	H6	137.920
C2	N1	C3	49.946	C2	N1	H4	107.533
C2	C3	H6	156.211	C3	N1	H4	107.533
C3	C2	H5	156.211

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

using model chemistry: PBE1PBE/TZVP

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	-0.333
2	C	-0.093
3	C	-0.093
4	H	0.202
5	H	0.158
6	H	0.158

	x	y	z	Total
	1.236	-1.673	0.000	2.080
CHELPG
AIM
ESP

	x	y	z
x	2.976	0.334	0.000
y	0.334	4.177	0.000
z	0.000	0.000	4.871

<r²>	33.284
(<r²>)^1/2	5.769