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	hartrees
Energy at 0K	-191.789583
Energy at 298.15K	-191.793060
HF Energy	-191.555439
Nuclear repulsion energy	102.198744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3815	3660	42.65
2	A'	3214	3084	3.23
3	A'	3123	2997	15.88
4	A'	2049	1965	32.10
5	A'	1510	1449	48.33
6	A'	1426	1368	56.58
7	A'	1292	1240	4.55
8	A'	1199	1151	128.05
9	A'	989	949	115.92
10	A'	931	894	34.27
11	A'	628	602	21.46
12	A'	214	205	0.55
13	A"	3195	3065	5.27
14	A"	1044	1001	1.89
15	A"	905	868	26.56
16	A"	639	613	0.38
17	A"	417	400	104.95
18	A"	263	253	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.659	-0.484	0.000
C2	0.000	0.644	0.000
C3	-0.653	1.774	0.000
O4	0.116	-1.746	0.000
H5	1.738	-0.518	0.000
H6	-0.930	2.273	0.921
H7	-0.930	2.273	-0.921
H8	-0.844	-1.661	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3063	2.6115	1.3736	1.0797	3.3128	3.3128	1.9090
C2	1.3063		1.3052	2.3923	2.0907	2.0899	2.0899	2.4543
C3	2.6115	1.3052		3.6025	3.3121	1.0838	1.0838	3.4399
O4	1.3736	2.3923	3.6025		2.0348	4.2536	4.2536	0.9637
H5	1.0797	2.0907	3.3121	2.0348		3.9693	3.9693	2.8241
H6	3.3128	2.0899	1.0838	4.2536	3.9693		1.8427	4.0413
H7	3.3128	2.0899	1.0838	4.2536	3.9693	1.8427		4.0413
H8	1.9090	2.4543	3.4399	0.9637	2.8241	4.0413	4.0413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.724	C1	O4	H8	108.245
C2	C1	O4	126.399	C2	C1	H5	122.090
C2	C3	H6	121.771	C2	C3	H7	121.771
O4	C1	H5	111.510	H6	C3	H7	116.445

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B2PLYP/cc-pVTZ

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	-0.015
2	C	-0.006
3	C	-0.330
4	O	-0.304
5	H	0.158
6	H	0.140
7	H	0.140
8	H	0.217

	x	y	z
x	5.358	-2.045	0.000
y	-2.045	8.906	0.000
z	0.000	0.000	3.803

<r²>	87.682
(<r²>)^1/2	9.364

All results from a given calculation for C3H4O (allenol)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (allenol)