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	hartrees
Energy at 0K	-191.955508
Energy at 298.15K	-191.958985
Nuclear repulsion energy	102.218997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3671	40.81
2	A'	3185	3082	2.40
3	A'	3094	2993	17.56
4	A'	2048	1982	29.16
5	A'	1501	1453	53.83
6	A'	1415	1369	56.35
7	A'	1274	1232	4.90
8	A'	1193	1154	125.29
9	A'	986	954	129.44
10	A'	933	903	35.97
11	A'	629	608	21.24
12	A'	217	210	0.52
13	A"	3158	3055	4.90
14	A"	1039	1005	2.27
15	A"	901	872	26.13
16	A"	636	616	0.19
17	A"	408	395	103.55
18	A"	269	260	2.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.658	-0.481	0.000
C2	0.000	0.644	0.000
C3	-0.650	1.773	0.000
O4	0.115	-1.745	0.000
H5	1.739	-0.516	0.000
H6	-0.934	2.269	0.923
H7	-0.934	2.269	-0.923
H8	-0.846	-1.677	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3042	2.6068	1.3755	1.0815	3.3098	3.3098	1.9214
C2	1.3042		1.3026	2.3924	2.0907	2.0892	2.0892	2.4704
C3	2.6068	1.3026		3.6008	3.3088	1.0856	1.0856	3.4555
O4	1.3755	2.3924	3.6008		2.0368	4.2510	4.2510	0.9638
H5	1.0815	2.0907	3.3088	2.0368		3.9693	3.9693	2.8340
H6	3.3098	2.0892	1.0856	4.2510	3.9693		1.8456	4.0536
H7	3.3098	2.0892	1.0856	4.2510	3.9693	1.8456		4.0536
H8	1.9214	2.4704	3.4555	0.9638	2.8340	4.0536	4.0536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.609	C1	O4	H8	109.175
C2	C1	O4	126.426	C2	C1	H5	122.141
C2	C3	H6	121.782	C2	C3	H7	121.782
O4	C1	H5	111.434	H6	C3	H7	116.435

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B3LYP/aug-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	C	-0.449
2	C	0.722
3	C	-0.915
4	O	-0.353
5	H	0.358
6	H	0.249
7	H	0.249
8	H	0.137

	x	y	z	Total
	-0.953	0.833	0.000	1.265
CHELPG
AIM
ESP

	x	y	z
x	6.248	-1.888	0.000
y	-1.888	9.783	0.000
z	0.000	0.000	4.787

<r²>	87.828
(<r²>)^1/2	9.372

All results from a given calculation for C3H4O (allenol)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (allenol)