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	hartrees
Energy at 0K	-191.890196
Energy at 298.15K	-191.893653
Nuclear repulsion energy	101.733209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3672	38.72
2	A'	3210	3095	3.14
3	A'	3111	3000	17.81
4	A'	2059	1985	33.62
5	A'	1505	1452	53.39
6	A'	1414	1363	58.02
7	A'	1267	1221	10.96
8	A'	1196	1153	131.92
9	A'	991	956	134.77
10	A'	926	893	42.51
11	A'	626	603	25.38
12	A'	217	209	0.51
13	A"	3181	3067	6.57
14	A"	1038	1001	1.36
15	A"	894	862	30.81
16	A"	629	607	0.36
17	A"	411	396	127.62
18	A"	273	263	3.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.662	-0.486	0.000
C2	0.000	0.647	0.000
C3	-0.654	1.784	0.000
O4	0.117	-1.752	0.000
H5	1.746	-0.526	0.000
H6	-0.938	2.282	0.926
H7	-0.938	2.282	-0.926
H8	-0.849	-1.684	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3125	2.6240	1.3784	1.0853	3.3294	3.3294	1.9279
C2	1.3125		1.3115	2.4022	2.1039	2.1008	2.1008	2.4809
C3	2.6240	1.3115		3.6191	3.3314	1.0898	1.0898	3.4733
O4	1.3784	2.4022	3.6191		2.0397	4.2720	4.2720	0.9678
H5	1.0853	2.1039	3.3314	2.0397		3.9943	3.9943	2.8419
H6	3.3294	2.1008	1.0898	4.2720	3.9943		1.8528	4.0742
H7	3.3294	2.1008	1.0898	4.2720	3.9943	1.8528		4.0742
H8	1.9279	2.4809	3.4733	0.9678	2.8419	4.0742	4.0742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.635	C1	O4	H8	109.262
C2	C1	O4	126.409	C2	C1	H5	122.384
C2	C3	H6	121.781	C2	C3	H7	121.781
O4	C1	H5	111.207	H6	C3	H7	116.437

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B3LYP/6-31+G**

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	-0.447
2	C	0.594
3	C	-0.504
4	O	-0.458
5	H	0.157
6	H	0.155
7	H	0.155
8	H	0.348

	x	y	z	Total
	-1.032	0.954	0.000	1.406
CHELPG
AIM
ESP

	x	y	z
x	5.566	-2.175	0.000
y	-2.175	9.398	0.000
z	0.000	0.000	3.975

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O (allenol)