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	hartrees
Energy at 0K	-190.066022
Energy at 298.15K	-190.069365
HF Energy	-189.647163
Nuclear repulsion energy	100.270858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3390	6.17
2	A'	3197	3098	5.49
3	A'	3094	2999	12.23
4	A'	2027	1964	17.54
5	A'	1552	1504	5.95
6	A'	1440	1396	43.55
7	A'	1332	1291	7.23
8	A'	1180	1143	68.73
9	A'	960	930	54.31
10	A'	928	899	103.97
11	A'	604	585	22.48
12	A'	186	180	0.42
13	A"	3158	3061	10.95
14	A"	1103	1069	0.16
15	A"	932	903	26.87
16	A"	623	603	0.31
17	A"	393	381	164.92
18	A"	230	223	4.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.680	-0.464	0.000
C2	0.000	0.667	0.000
C3	-0.700	1.787	0.000
O4	0.150	-1.785	0.000
H5	1.766	-0.501	0.000
H6	-1.002	2.282	0.926
H7	-1.002	2.282	-0.926
H8	-0.842	-1.727	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3195	2.6407	1.4234	1.0861	3.3506	3.3506	1.9783
C2	1.3195		1.3213	2.4559	2.1170	2.1143	2.1143	2.5373
C3	2.6407	1.3213		3.6716	3.3640	1.0922	1.0922	3.5169
O4	1.4234	2.4559	3.6716		2.0640	4.3268	4.3268	0.9938
H5	1.0861	2.1170	3.3640	2.0640		4.0326	4.0326	2.8820
H6	3.3506	2.1143	1.0922	4.3268	4.0326		1.8515	4.1174
H7	3.3506	2.1143	1.0922	4.3268	4.0326	1.8515		4.1174
H8	1.9783	2.5373	3.5169	0.9938	2.8820	4.1174	4.1174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.052	C1	O4	H8	108.549
C2	C1	O4	127.069	C2	C1	H5	122.998
C2	C3	H6	122.045	C2	C3	H7	122.045
O4	C1	H5	109.933	H6	C3	H7	115.906

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: QCISD/3-21G

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	0.079
2	C	-0.145
3	C	-0.409
4	O	-0.651
5	H	0.263
6	H	0.235
7	H	0.235
8	H	0.392

<r²>	90.542
(<r²>)^1/2	9.515

All results from a given calculation for C3H4O (allenol)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₃H₄O (allenol)