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	hartrees
Energy at 0K	-132.559497
Energy at 298.15K	-132.562223
HF Energy	-132.385174
Nuclear repulsion energy	63.178991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3234	1.62
2	A'	3350	3214	18.53
3	A'	1766	1695	7.67
4	A'	1384	1328	14.51
5	A'	1060	1017	2.08
6	A'	889	853	27.01
7	A'	563	540	74.33
8	A"	3310	3176	14.53
9	A"	1158	1111	40.07
10	A"	985	945	17.49
11	A"	759	728	4.85
12	A"	533	511	3.50

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.903	0.000
C2	-0.037	-0.479	0.637
C3	-0.037	-0.479	-0.637
H4	0.933	1.228	0.000
H5	-0.120	-0.900	1.617
H6	-0.120	-0.900	-1.617

	N1	C2	C3	H4	H5	H6
N1		1.5211	1.5211	1.0223	2.4230	2.4230
C2	1.5211		1.2732	2.0633	1.0700	2.2938
C3	1.5211	1.2732		2.0633	2.2938	1.0700
H4	1.0223	2.0633	2.0633		2.8722	2.8722
H5	2.4230	1.0700	2.2938	2.8722		3.2332
H6	2.4230	2.2938	1.0700	2.8722	3.2332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.259	N1	C2	H5	137.821
N1	C3	C2	65.259	N1	C3	H6	137.821
C2	N1	C3	49.483	C2	N1	H4	106.786
C2	C3	H6	156.329	C3	N1	H4	106.786
C3	C2	H5	156.329

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.268
2	C	-0.083
3	C	-0.083
4	H	0.136
5	H	0.149
6	H	0.149

	x	y	z	Total
	1.114	-1.616	0.000	1.963
CHELPG
AIM
ESP

	x	y	z
x	3.025	0.300	0.000
y	0.300	4.281	0.000
z	0.000	0.000	4.860

<r²>	33.545
(<r²>)^1/2	5.792