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	hartrees
Energy at 0K	-35.206362
Energy at 298.15K	-35.209858
Nuclear repulsion energy	53.963452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3653	3560	20.01
2	A'	3198	3117	6.03
3	A'	3066	2988	23.67
4	A'	2016	1964	25.34
5	A'	1490	1452	21.26
6	A'	1394	1359	49.86
7	A'	1247	1216	1.06
8	A'	1165	1135	120.20
9	A'	947	923	106.85
10	A'	941	917	99.55
11	A'	603	587	25.69
12	A'	228	222	0.73
13	A"	3151	3071	18.64
14	A"	1049	1022	0.56
15	A"	901	878	40.21
16	A"	617	602	0.09
17	A"	410	399	167.30
18	A"	294	287	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.678	-0.481	0.000
C2	0.000	0.659	0.000
C3	-0.661	1.810	0.000
O4	0.113	-1.784	0.000
H5	1.761	-0.540	0.000
H6	-0.947	2.311	0.928
H7	-0.947	2.311	-0.928
H8	-0.868	-1.740	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3260	2.6533	1.4204	1.0850	3.3602	3.3602	1.9933
C2	1.3260		1.3273	2.4457	2.1304	2.1176	2.1176	2.5513
C3	2.6533	1.3273		3.6764	3.3747	1.0921	1.0921	3.5563
O4	1.4204	2.4457	3.6764		2.0650	4.3299	4.3299	0.9811
H5	1.0850	2.1304	3.3747	2.0650		4.0396	4.0396	2.8895
H6	3.3602	2.1176	1.0921	4.3299	4.0396		1.8552	4.1564
H7	3.3602	2.1176	1.0921	4.3299	4.0396	1.8552		4.1564
H8	1.9933	2.5513	3.5563	0.9811	2.8895	4.1564	4.1564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.142	C1	O4	H8	110.880
C2	C1	O4	125.836	C2	C1	H5	123.856
C2	C3	H6	121.855	C2	C3	H7	121.855
O4	C1	H5	110.308	H6	C3	H7	116.290

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B3LYP/CEP-121G

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	-0.176
2	C	0.334
3	C	-0.540
4	O	-0.429
5	H	0.171
6	H	0.151
7	H	0.151
8	H	0.339

	x	y	z	Total
	-1.203	1.308	0.000	1.777
CHELPG
AIM
ESP

	x	y	z
x	5.086	-2.337	0.000
y	-2.337	9.208	0.000
z	0.000	0.000	3.271

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₃H₄O (allenol)