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	hartrees
Energy at 0K	-190.796930
Energy at 298.15K	-190.800625
HF Energy	-190.796930
Nuclear repulsion energy	103.342676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4160	3771	72.42
2	A'	3355	3041	4.24
3	A'	3263	2958	14.38
4	A'	2206	1999	32.04
5	A'	1632	1479	90.74
6	A'	1535	1391	72.64
7	A'	1380	1251	5.59
8	A'	1293	1172	165.75
9	A'	1074	973	129.14
10	A'	1051	953	43.38
11	A'	688	623	27.29
12	A'	242	219	0.56
13	A"	3338	3026	5.52
14	A"	1128	1023	4.32
15	A"	1018	923	22.59
16	A"	700	635	2.05
17	A"	394	357	129.82
18	A"	311	282	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.643	-0.488	0.000
C2	0.000	0.633	0.000
C3	-0.629	1.764	0.000
O4	0.096	-1.726	0.000
H5	1.714	-0.517	0.000
H6	-0.864	2.273	0.917
H7	-0.864	2.273	-0.917
H8	-0.843	-1.673	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.2928	2.5863	1.3536	1.0715	3.2770	3.2770	1.9004
C2	1.2928		1.2935	2.3615	2.0644	2.0682	2.0682	2.4552
C3	2.5863	1.2935		3.5644	3.2698	1.0752	1.0752	3.4430
O4	1.3536	2.3615	3.5644		2.0201	4.2143	4.2143	0.9406
H5	1.0715	2.0644	3.2698	2.0201		3.9083	3.9083	2.8062
H6	3.2770	2.0682	1.0752	4.2143	3.9083		1.8341	4.0513
H7	3.2770	2.0682	1.0752	4.2143	3.9083	1.8341		4.0513
H8	1.9004	2.4552	3.4430	0.9406	2.8062	4.0513	4.0513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.256	C1	O4	H8	110.571
C2	C1	O4	126.326	C2	C1	H5	121.375
C2	C3	H6	121.371	C2	C3	H7	121.371
O4	C1	H5	112.300	H6	C3	H7	117.058

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: HF/Def2TZVPP

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	0.162
2	C	-0.145
3	C	-0.108
4	O	-0.380
5	H	0.085
6	H	0.085
7	H	0.085
8	H	0.216

	x	y	z	Total
	-0.937	0.828	0.000	1.250
CHELPG
AIM
ESP

	x	y	z
x	5.443	-2.103	0.000
y	-2.103	8.833	0.000
z	0.000	0.000	3.926

<r²>	86.291
(<r²>)^1/2	9.289

All results from a given calculation for C3H4O (allenol)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₄O (allenol)