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	hartrees
Energy at 0K	-190.731222
Energy at 298.15K	-190.734935
Nuclear repulsion energy	102.822877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4136	3755	71.65
2	A'	3377	3066	5.65
3	A'	3280	2978	14.24
4	A'	2235	2030	36.48
5	A'	1627	1477	116.75
6	A'	1526	1386	61.49
7	A'	1387	1259	11.47
8	A'	1293	1174	146.93
9	A'	1082	983	127.06
10	A'	1033	938	36.85
11	A'	682	619	26.42
12	A'	239	217	0.65
13	A"	3366	3056	7.28
14	A"	1116	1014	2.90
15	A"	1012	919	18.43
16	A"	693	630	3.78
17	A"	425	386	137.84
18	A"	309	280	2.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.649	-0.490	0.000
C2	0.000	0.638	0.000
C3	-0.641	1.772	0.000
O4	0.111	-1.733	0.000
H5	1.730	-0.514	0.000
H6	-0.917	2.265	0.925
H7	-0.917	2.265	-0.925
H8	-0.833	-1.670	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3020	2.6042	1.3545	1.0809	3.3022	3.3022	1.8951
C2	1.3020		1.3022	2.3740	2.0788	2.0846	2.0846	2.4544
C3	2.6042	1.3022		3.5846	3.2938	1.0846	1.0846	3.4472
O4	1.3545	2.3740	3.5846		2.0264	4.2311	4.2311	0.9468
H5	1.0809	2.0788	3.2938	2.0264		3.9486	3.9486	2.8121
H6	3.3022	2.0846	1.0846	4.2311	3.9486		1.8508	4.0439
H7	3.3022	2.0846	1.0846	4.2311	3.9486	1.8508		4.0439
H8	1.8951	2.4544	3.4472	0.9468	2.8121	4.0439	4.0439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.590	C1	O4	H8	109.604
C2	C1	O4	126.669	C2	C1	H5	121.196
C2	C3	H6	121.436	C2	C3	H7	121.436
O4	C1	H5	112.134	H6	C3	H7	117.128

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: HF/cc-pVDZ

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	0.111
2	C	-0.204
3	C	-0.009
4	O	-0.272
5	H	0.071
6	H	0.072
7	H	0.072
8	H	0.159

	x	y	z	Total
	-0.931	0.767	0.000	1.206
CHELPG
AIM
ESP

	x	y	z
x	4.608	-2.355	0.000
y	-2.355	8.189	0.000
z	0.000	0.000	2.977

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O (allenol)