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	hartrees
Energy at 0K	-191.883701
Energy at 298.15K	-191.887197
Nuclear repulsion energy	101.648177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3642	32.42
2	A'	3183	3088	4.52
3	A'	3091	2998	18.68
4	A'	2071	2009	33.70
5	A'	1493	1449	76.75
6	A'	1408	1365	43.16
7	A'	1293	1254	10.94
8	A'	1196	1160	114.02
9	A'	998	968	106.85
10	A'	910	883	32.24
11	A'	623	605	19.58
12	A'	217	210	0.93
13	A"	3167	3072	8.84
14	A"	1024	993	0.92
15	A"	894	867	25.50
16	A"	628	610	1.09
17	A"	454	441	104.77
18	A"	268	260	2.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.656	-0.493	0.000
C2	0.000	0.647	0.000
C3	-0.649	1.788	0.000
O4	0.116	-1.755	0.000
H5	1.749	-0.530	0.000
H6	-0.932	2.292	0.933
H7	-0.932	2.292	-0.933
H8	-0.851	-1.666	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3155	2.6283	1.3728	1.0938	3.3393	3.3393	1.9088
C2	1.3155		1.3128	2.4054	2.1080	2.1083	2.1083	2.4645
C3	2.6283	1.3128		3.6254	3.3352	1.0972	1.0972	3.4602
O4	1.3728	2.4054	3.6254		2.0419	4.2839	4.2839	0.9703
H5	1.0938	2.1080	3.3352	2.0419		4.0028	4.0028	2.8368
H6	3.3393	2.1083	1.0972	4.2839	4.0028		1.8652	4.0674
H7	3.3393	2.1083	1.0972	4.2839	4.0028	1.8652		4.0674
H8	1.9088	2.4645	3.4602	0.9703	2.8368	4.0674	4.0674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.726	C1	O4	H8	107.870
C2	C1	O4	126.940	C2	C1	H5	121.809
C2	C3	H6	121.792	C2	C3	H7	121.792
O4	C1	H5	111.251	H6	C3	H7	116.416

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B3LYP/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	C	-0.050
2	C	-0.009
3	C	-0.047
4	O	-0.168
5	H	0.039
6	H	0.046
7	H	0.046
8	H	0.143

	x	y	z	Total
	-0.949	0.525	0.000	1.084
CHELPG
AIM
ESP

	x	y	z
x	4.779	-2.212	0.000
y	-2.212	8.569	0.000
z	0.000	0.000	3.111

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O (allenol)