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	hartrees
Energy at 0K	-191.655127
Energy at 298.15K	-191.658489
Nuclear repulsion energy	101.138772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3692	3650	29.77
2	A'	3140	3104	2.74
3	A'	3040	3005	20.92
4	A'	2006	1984	32.90
5	A'	1453	1437	54.11
6	A'	1369	1353	47.55
7	A'	1239	1225	17.58
8	A'	1162	1148	115.65
9	A'	965	954	119.91
10	A'	879	869	44.71
11	A'	606	599	23.90
12	A'	207	205	0.54
13	A"	3108	3072	6.59
14	A"	997	986	0.81
15	A"	851	841	35.54
16	A"	606	599	0.03
17	A"	426	421	113.83
18	A"	253	250	4.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	-0.492	0.000
C2	0.000	0.650	0.000
C3	-0.655	1.795	0.000
O4	0.116	-1.763	0.000
H5	1.757	-0.535	0.000
H6	-0.941	2.300	0.933
H7	-0.941	2.300	-0.933
H8	-0.857	-1.677	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3215	2.6404	1.3840	1.0938	3.3528	3.3528	1.9275
C2	1.3215		1.3189	2.4166	2.1193	2.1156	2.1156	2.4799
C3	2.6404	1.3189		3.6412	3.3535	1.0984	1.0984	3.4779
O4	1.3840	2.4166	3.6412		2.0495	4.3008	4.3008	0.9768
H5	1.0938	2.1193	3.3535	2.0495		4.0229	4.0229	2.8520
H6	3.3528	2.1156	1.0984	4.3008	4.0229		1.8656	4.0854
H7	3.3528	2.1156	1.0984	4.3008	4.0229	1.8656		4.0854
H8	1.9275	2.4799	3.4779	0.9768	2.8520	4.0854	4.0854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.613	C1	O4	H8	108.221
C2	C1	O4	126.539	C2	C1	H5	122.390
C2	C3	H6	121.872	C2	C3	H7	121.872
O4	C1	H5	111.071	H6	C3	H7	116.256

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: PBEPBE/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	-0.557
2	C	0.723
3	C	-0.614
4	O	-0.410
5	H	0.173
6	H	0.170
7	H	0.170
8	H	0.344

	x	y	z	Total
	-1.031	0.843	0.000	1.332
CHELPG
AIM
ESP

	x	y	z
x	5.688	-2.189	0.000
y	-2.189	9.768	0.000
z	0.000	0.000	4.100

<r²>	89.510
(<r²>)^1/2	9.461

All results from a given calculation for C3H4O (allenol)

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

States and conformations

All results from a given calculation for C₃H₄O (allenol)