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	hartrees
Energy at 0K	-191.827177
Energy at 298.15K	-191.830530
Nuclear repulsion energy	100.831596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3649	3629	25.48
2	A'	3128	3112	3.48
3	A'	3023	3007	24.72
4	A'	1983	1973	33.23
5	A'	1460	1453	34.50
6	A'	1375	1368	54.77
7	A'	1222	1216	4.25
8	A'	1153	1147	122.30
9	A'	947	942	141.41
10	A'	883	878	38.76
11	A'	602	599	21.93
12	A'	210	209	0.45
13	A"	3085	3068	9.89
14	A"	1010	1004	1.20
15	A"	850	846	33.79
16	A"	602	599	0.01
17	A"	415	413	113.91
18	A"	257	255	3.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	-0.486	0.000
C2	0.000	0.654	0.000
C3	-0.662	1.796	0.000
O4	0.120	-1.770	0.000
H5	1.761	-0.534	0.000
H6	-0.952	2.300	0.931
H7	-0.952	2.300	-0.931
H8	-0.856	-1.691	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3218	2.6425	1.3967	1.0922	3.3554	3.3554	1.9440
C2	1.3218		1.3207	2.4267	2.1235	2.1175	2.1175	2.4961
C3	2.6425	1.3207		3.6511	3.3613	1.0976	1.0976	3.4927
O4	1.3967	2.4267	3.6511		2.0547	4.3106	4.3106	0.9791
H5	1.0922	2.1235	3.3613	2.0547		4.0317	4.0317	2.8614
H6	3.3554	2.1175	1.0976	4.3106	4.0317		1.8624	4.0993
H7	3.3554	2.1175	1.0976	4.3106	4.0317	1.8624		4.0993
H8	1.9440	2.4961	3.4927	0.9791	2.8614	4.0993	4.0993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.669	C1	O4	H8	108.547
C2	C1	O4	126.394	C2	C1	H5	122.915
C2	C3	H6	121.963	C2	C3	H7	121.963
O4	C1	H5	110.691	H6	C3	H7	116.073

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: BLYP/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	-0.550
2	C	0.836
3	C	-0.645
4	O	-0.424
5	H	0.149
6	H	0.149
7	H	0.149
8	H	0.336

	x	y	z	Total
	-1.019	0.928	0.000	1.378
CHELPG
AIM
ESP

	x	y	z
x	5.810	-2.218	0.000
y	-2.218	9.910	0.000
z	0.000	0.000	4.163

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

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

States and conformations

All results from a given calculation for C₃H₄O (allenol)