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	hartrees
Energy at 0K	-132.514928
Energy at 298.15K	-132.517566
HF Energy	-132.514928
Nuclear repulsion energy	62.857754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3234	1.17
2	A'	3210	3171	29.28
3	A'	1742	1721	7.47
4	A'	1340	1324	10.59
5	A'	1030	1017	2.29
6	A'	861	850	24.83
7	A'	538	532	74.94
8	A"	3215	3176	11.20
9	A"	1127	1113	37.18
10	A"	925	914	17.43
11	A"	725	716	5.01
12	A"	505	499	3.96

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.904	0.000
C2	-0.037	-0.479	0.640
C3	-0.037	-0.479	-0.640
H4	0.944	1.234	0.000
H5	-0.124	-0.906	1.629
H6	-0.124	-0.906	-1.629

	N1	C2	C3	H4	H5	H6
N1		1.5248	1.5248	1.0348	2.4375	2.4375
C2	1.5248		1.2807	2.0753	1.0807	2.3110
C3	1.5248	1.2807		2.0753	2.3110	1.0807
H4	1.0348	2.0753	2.0753		2.8943	2.8943
H5	2.4375	1.0807	2.3110	2.8943		3.2584
H6	2.4375	2.3110	1.0807	2.8943	3.2584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.167	N1	C2	H5	137.980
N1	C3	C2	65.167	N1	C3	H6	137.980
C2	N1	C3	49.665	C2	N1	H4	106.785
C2	C3	H6	156.206	C3	N1	H4	106.785
C3	C2	H5	156.206

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

using model chemistry: PBEPBE/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	-0.335
2	C	-0.099
3	C	-0.099
4	H	0.153
5	H	0.190
6	H	0.190

	x	y	z	Total
	1.084	-1.555	0.000	1.895
CHELPG
AIM
ESP

	x	y	z
x	3.354	0.306	0.000
y	0.306	4.596	0.000
z	0.000	0.000	5.132

<r²>	33.832
(<r²>)^1/2	5.817