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	hartrees
Energy at 0K	-190.575611
Energy at 298.15K	-190.578991
Nuclear repulsion energy	100.495208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3337	6.36
2	A'	3131	3102	3.86
3	A'	3025	2997	19.63
4	A'	2019	2001	24.72
5	A'	1490	1477	12.85
6	A'	1390	1377	49.94
7	A'	1294	1282	0.85
8	A'	1170	1159	89.36
9	A'	924	915	121.17
10	A'	903	894	39.38
11	A'	594	589	20.59
12	A'	194	192	0.69
13	A"	3085	3057	12.20
14	A"	1040	1030	0.02
15	A"	892	884	42.48
16	A"	610	604	0.25
17	A"	470	465	138.51
18	A"	236	234	4.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	-0.474	0.000
C2	0.000	0.664	0.000
C3	-0.675	1.792	0.000
O4	0.139	-1.783	0.000
H5	1.756	-0.512	0.000
H6	-0.970	2.297	0.931
H7	-0.970	2.297	-0.931
H8	-0.865	-1.709	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3178	2.6327	1.4100	1.0928	3.3493	3.3493	1.9652
C2	1.3178		1.3150	2.4512	2.1135	2.1155	2.1155	2.5259
C3	2.6327	1.3150		3.6673	3.3499	1.0994	1.0994	3.5068
O4	1.4100	2.4512	3.6673		2.0565	4.3299	4.3299	1.0071
H5	1.0928	2.1135	3.3499	2.0565		4.0237	4.0237	2.8814
H6	3.3493	2.1155	1.0994	4.3299	4.0237		1.8622	4.1147
H7	3.3493	2.1155	1.0994	4.3299	4.0237	1.8622		4.1147
H8	1.9652	2.5259	3.5068	1.0071	2.8814	4.1147	4.1147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.361	C1	O4	H8	107.620
C2	C1	O4	127.913	C2	C1	H5	122.233
C2	C3	H6	122.120	C2	C3	H7	122.120
O4	C1	H5	109.854	H6	C3	H7	115.755

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: PBEPBE/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	-0.123
2	C	0.084
3	C	-0.503
4	O	-0.487
5	H	0.240
6	H	0.217
7	H	0.217
8	H	0.355

	x	y	z	Total
	-1.185	0.599	0.000	1.328
CHELPG
AIM
ESP

	x	y	z
x	4.223	-2.179	0.000
y	-2.179	8.083	0.000
z	0.000	0.000	2.387

<r²>	89.874
(<r²>)^1/2	9.480

All results from a given calculation for C3H4O (allenol)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₃H₄O (allenol)