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	hartrees
Energy at 0K	-191.833988
Energy at 298.15K	-191.837372
HF Energy	-191.833988
Nuclear repulsion energy	101.756656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3712	3655	29.23
2	A'	3132	3084	3.65
3	A'	3034	2988	27.07
4	A'	2000	1969	30.97
5	A'	1465	1443	46.31
6	A'	1387	1365	52.24
7	A'	1250	1231	5.01
8	A'	1163	1145	117.88
9	A'	959	944	128.12
10	A'	892	878	33.40
11	A'	611	602	19.58
12	A'	206	203	0.46
13	A"	3096	3048	9.00
14	A"	1012	997	2.40
15	A"	862	849	27.60
16	A"	615	606	0.02
17	A"	422	415	92.96
18	A"	246	242	3.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	-0.483	0.000
C2	0.000	0.647	0.000
C3	-0.658	1.779	0.000
O4	0.119	-1.753	0.000
H5	1.750	-0.519	0.000
H6	-0.946	2.277	0.927
H7	-0.946	2.277	-0.927
H8	-0.846	-1.668	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3109	2.6194	1.3825	1.0861	3.3269	3.3269	1.9195
C2	1.3109		1.3085	2.4035	2.1029	2.0999	2.0999	2.4653
C3	2.6194	1.3085		3.6161	3.3279	1.0909	1.0909	3.4520
O4	1.3825	2.4035	3.6161		2.0452	4.2704	4.2704	0.9680
H5	1.0861	2.1029	3.3279	2.0452		3.9929	3.9929	2.8383
H6	3.3269	2.0999	1.0909	4.2704	3.9929		1.8531	4.0543
H7	3.3269	2.0999	1.0909	4.2704	3.9929	1.8531		4.0543
H8	1.9195	2.4653	3.4520	0.9680	2.8383	4.0543	4.0543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.744	C1	O4	H8	108.209
C2	C1	O4	126.328	C2	C1	H5	122.350
C2	C3	H6	121.865	C2	C3	H7	121.865
O4	C1	H5	111.322	H6	C3	H7	116.269

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B97D3/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	-0.308
2	C	0.650
3	C	-0.767
4	O	-0.330
5	H	0.252
6	H	0.184
7	H	0.184
8	H	0.134

	x	y	z	Total
	-0.933	0.744	0.000	1.193
CHELPG
AIM
ESP

	x	y	z
x	6.407	-1.920	0.000
y	-1.920	10.092	0.000
z	0.000	0.000	4.916

<r²>	88.363
(<r²>)^1/2	9.400

All results from a given calculation for C3H4O (allenol)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (allenol)