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	hartrees
Energy at 0K	-191.721295
Energy at 298.15K	-191.724672
HF Energy	-191.721295
Nuclear repulsion energy	101.600984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3645	29.96
2	A'	3115	3077	2.98
3	A'	3024	2987	20.99
4	A'	1999	1975	28.09
5	A'	1450	1432	56.50
6	A'	1369	1353	44.60
7	A'	1250	1235	9.24
8	A'	1160	1146	111.74
9	A'	962	950	113.01
10	A'	883	872	36.49
11	A'	608	601	20.98
12	A'	208	205	0.63
13	A"	3088	3051	6.22
14	A"	996	984	1.29
15	A"	855	844	29.86
16	A"	613	605	0.09
17	A"	429	424	93.78
18	A"	252	249	3.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.655	-0.493	0.000
C2	0.000	0.648	0.000
C3	-0.646	1.790	0.000
O4	0.113	-1.756	0.000
H5	1.745	-0.527	0.000
H6	-0.925	2.295	0.930
H7	-0.925	2.295	-0.930
H8	-0.854	-1.684	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3159	2.6278	1.3737	1.0913	3.3371	3.3371	1.9215
C2	1.3159		1.3119	2.4068	2.1043	2.1056	2.1056	2.4833
C3	2.6278	1.3119		3.6264	3.3298	1.0946	1.0946	3.4801
O4	1.3737	2.4068	3.6264		2.0429	4.2842	4.2842	0.9698
H5	1.0913	2.1043	3.3298	2.0429		3.9954	3.9954	2.8449
H6	3.3371	2.1056	1.0946	4.2842	3.9954		1.8601	4.0867
H7	3.3371	2.1056	1.0946	4.2842	3.9954	1.8601		4.0867
H8	1.9215	2.4833	3.4801	0.9698	2.8449	4.0867	4.0867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.659	C1	O4	H8	108.935
C2	C1	O4	126.964	C2	C1	H5	121.610
C2	C3	H6	121.821	C2	C3	H7	121.821
O4	C1	H5	111.426	H6	C3	H7	116.354

All results from a given calculation for C₃H₄O (allenol)

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	C	0.022
2	C	-0.105
3	C	-0.189
4	O	-0.258
5	H	0.105
6	H	0.112
7	H	0.112
8	H	0.201

	x	y	z	Total
	-0.947	0.645	0.000	1.146
CHELPG
AIM
ESP

	x	y	z
x	5.793	-2.043	0.000
y	-2.043	9.643	0.000
z	0.000	0.000	4.238

<r²>	88.606
(<r²>)^1/2	9.413

All results from a given calculation for C3H4O (allenol)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₄O (allenol)