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	hartrees
Energy at 0K	-132.577603
Energy at 298.15K	-132.580443
HF Energy	-132.577603
Nuclear repulsion energy	63.244041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3374	2.54
2	A'	3331	3331	23.06
3	A'	1838	1838	4.19
4	A'	1388	1388	12.17
5	A'	1115	1115	3.86
6	A'	913	913	24.47
7	A'	595	595	70.28
8	A"	3308	3308	22.02
9	A"	1181	1181	38.27
10	A"	973	973	14.07
11	A"	799	799	4.91
12	A"	646	646	5.38

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.893	0.000
C2	-0.037	-0.473	0.640
C3	-0.037	-0.473	-0.640
H4	0.941	1.218	0.000
H5	-0.117	-0.895	1.633
H6	-0.117	-0.895	-1.633

	N1	C2	C3	H4	H5	H6
N1		1.5082	1.5082	1.0314	2.4224	2.4224
C2	1.5082		1.2798	2.0561	1.0818	2.3128
C3	1.5082	1.2798		2.0561	2.3128	1.0818
H4	1.0314	2.0561	2.0561		2.8726	2.8726
H5	2.4224	1.0818	2.3128	2.8726		3.2655
H6	2.4224	2.3128	1.0818	2.8726	3.2655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.895	N1	C2	H5	137.954
N1	C3	C2	64.895	N1	C3	H6	137.954
C2	N1	C3	50.210	C2	N1	H4	106.607
C2	C3	H6	156.612	C3	N1	H4	106.607
C3	C2	H5	156.612

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

using model chemistry: M06-2X/cc-pVDZ

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	-0.214
2	C	0.031
3	C	0.031
4	H	0.105
5	H	0.023
6	H	0.023

	x	y	z	Total
	1.170	-1.556	0.000	1.947
CHELPG
AIM
ESP

	x	y	z
x	2.369	0.396	0.000
y	0.396	3.678	0.000
z	0.000	0.000	4.626

<r²>	33.273
(<r²>)^1/2	5.768