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	hartrees
Energy at 0K	-191.917440
Energy at 298.15K	-191.920929
Nuclear repulsion energy	102.061805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3638	20.45
2	A'	3185	3078	6.91
3	A'	3087	2983	27.40
4	A'	2058	1989	37.60
5	A'	1514	1463	58.73
6	A'	1431	1382	59.51
7	A'	1295	1251	2.47
8	A'	1205	1164	142.94
9	A'	994	960	122.11
10	A'	917	886	38.40
11	A'	623	602	23.37
12	A'	214	207	0.66
13	A"	3151	3045	14.11
14	A"	1047	1012	0.81
15	A"	903	872	30.07
16	A"	634	613	1.15
17	A"	456	441	132.92
18	A"	263	254	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.653	-0.487	0.000
C2	0.000	0.645	0.000
C3	-0.643	1.781	0.000
O4	0.113	-1.749	0.000
H5	1.737	-0.531	0.000
H6	-0.926	2.285	0.924
H7	-0.926	2.285	-0.924
H8	-0.850	-1.680	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3075	2.6128	1.3727	1.0847	3.3210	3.3210	1.9188
C2	1.3075		1.3054	2.3975	2.0978	2.0969	2.0969	2.4760
C3	2.6128	1.3054		3.6109	3.3186	1.0891	1.0891	3.4675
O4	1.3727	2.3975	3.6109		2.0297	4.2669	4.2669	0.9659
H5	1.0847	2.0978	3.3186	2.0297		3.9839	3.9839	2.8305
H6	3.3210	2.0969	1.0891	4.2669	3.9839		1.8472	4.0716
H7	3.3210	2.0969	1.0891	4.2669	3.9839	1.8472		4.0716
H8	1.9188	2.4760	3.4675	0.9659	2.8305	4.0716	4.0716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.568	C1	O4	H8	109.035
C2	C1	O4	126.888	C2	C1	H5	122.284
C2	C3	H6	122.002	C2	C3	H7	122.002
O4	C1	H5	110.828	H6	C3	H7	115.995

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B3LYP/6-311G*

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	-0.039
2	C	-0.007
3	C	-0.500
4	O	-0.513
5	H	0.226
6	H	0.219
7	H	0.219
8	H	0.393

	x	y	z	Total
	-1.057	0.762	0.000	1.303
CHELPG
AIM
ESP

	x	y	z
x	4.841	-2.126	0.000
y	-2.126	8.633	0.000
z	0.000	0.000	3.207

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)