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	hartrees
Energy at 0K	-132.629631
Energy at 298.15K	-132.632447
HF Energy	-132.629631
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3246	13.75
2	A'	3372	3221	2.49
3	A'	1815	1734	8.76
4	A'	1381	1319	14.15
5	A'	1093	1044	5.75
6	A'	914	873	30.02
7	A'	593	567	84.88
8	A"	3310	3162	18.05
9	A"	1173	1120	41.11
10	A"	1005	960	16.84
11	A"	808	772	7.31
12	A"	601	575	5.01

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.894	0.000
C2	-0.036	-0.474	0.633
C3	-0.036	-0.474	-0.633
H4	0.926	1.235	0.000
H5	-0.125	-0.899	1.613
H6	-0.125	-0.899	-1.613

	N1	C2	C3	H4	H5	H6
N1		1.5073	1.5073	1.0205	2.4132	2.4132
C2	1.5073		1.2666	2.0609	1.0719	2.2883
C3	1.5073	1.2666		2.0609	2.2883	1.0719
H4	1.0205	2.0609	2.0609		2.8743	2.8743
H5	2.4132	1.0719	2.2883	2.8743		3.2269
H6	2.4132	2.2883	1.0719	2.8743	3.2269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.156	N1	C2	H5	138.035
N1	C3	C2	65.156	N1	C3	H6	138.035
C2	N1	C3	49.689	C2	N1	H4	107.670
C2	C3	H6	156.123	C3	N1	H4	107.670
C3	C2	H5	156.123

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

using model chemistry: wB97X-D/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	-0.360
2	C	-0.092
3	C	-0.092
4	H	0.132
5	H	0.206
6	H	0.206

	x	y	z	Total
	1.134	-1.653	0.000	2.004
CHELPG
AIM
ESP

	x	y	z
x	3.224	0.261	0.000
y	0.261	4.411	0.000
z	0.000	0.000	4.963

<r²>	33.223
(<r²>)^1/2	5.764