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	hartrees
Energy at 0K	-132.472632
Energy at 298.15K	-132.475406
HF Energy	-132.472632
Nuclear repulsion energy	63.165893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3380	3250	1.87
2	A'	3311	3184	32.30
3	A'	1819	1749	4.68
4	A'	1381	1328	10.98
5	A'	1099	1057	3.71
6	A'	905	870	22.98
7	A'	571	549	68.29
8	A"	3315	3187	17.45
9	A"	1174	1129	37.82
10	A"	965	927	15.42
11	A"	767	737	3.68
12	A"	589	566	5.70

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.895	0.000
C2	-0.038	-0.474	0.640
C3	-0.038	-0.474	-0.640
H4	0.944	1.218	0.000
H5	-0.115	-0.899	1.633
H6	-0.115	-0.899	-1.633

	N1	C2	C3	H4	H5	H6
N1		1.5107	1.5107	1.0333	2.4268	2.4268
C2	1.5107		1.2804	2.0575	1.0827	2.3138
C3	1.5107	1.2804		2.0575	2.3138	1.0827
H4	1.0333	2.0575	2.0575		2.8753	2.8753
H5	2.4268	1.0827	2.3138	2.8753		3.2657
H6	2.4268	2.3138	1.0827	2.8753	3.2657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.926	N1	C2	H5	138.098
N1	C3	C2	64.926	N1	C3	H6	138.098
C2	N1	C3	50.148	C2	N1	H4	106.441
C2	C3	H6	156.468	C3	N1	H4	106.441
C3	C2	H5	156.468

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

using model chemistry: PBE1PBE/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	-0.219
2	C	0.031
3	C	0.031
4	H	0.103
5	H	0.027
6	H	0.027

	x	y	z	Total
	1.155	-1.544	0.000	1.928
CHELPG
AIM
ESP

	x	y	z
x	2.409	0.396	0.000
y	0.396	3.690	0.000
z	0.000	0.000	4.661

<r²>	33.301
(<r²>)^1/2	5.771