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	hartrees
Energy at 0K	-266.816273
Energy at 298.15K	-266.820488
HF Energy	-266.816273
Nuclear repulsion energy	153.119189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3848	3683	31.02
2	A	3181	3044	8.83
3	A	1541	1475	28.90
4	A	1326	1269	0.65
5	A	1231	1178	28.32
6	A	965	924	77.44
7	A	950	909	5.27
8	A	558	534	102.70
9	A	519	497	4.71
10	A	341	326	17.16
11	A	130	125	0.01
12	B	3849	3683	39.66
13	B	3180	3043	14.38
14	B	2085	1995	359.13
15	B	1407	1347	81.12
16	B	1282	1226	6.12
17	B	1144	1095	516.38
18	B	885	847	9.85
19	B	636	608	48.84
20	B	519	497	93.37
21	B	160	153	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.323
C2	0.000	1.307	0.354
C3	0.000	-1.307	0.354
O4	0.768	2.139	-0.395
O5	-0.768	-2.139	-0.395
H6	-0.650	1.881	1.011
H7	0.650	-1.881	1.011
H8	1.340	1.592	-0.943
H9	-1.340	-1.592	-0.943

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3074	1.3074	2.3832	2.3832	2.1061	2.1061	2.4361	2.4361
C2	1.3074		2.6140	1.3576	3.6089	1.0883	3.3195	1.8869	3.4475
C3	1.3074	2.6140		3.6089	1.3576	3.3195	1.0883	3.4475	1.8869
O4	2.3832	1.3576	3.6089		4.5451	2.0139	4.2603	0.9625	4.3206
O5	2.3832	3.6089	1.3576	4.5451		4.2603	2.0139	4.3206	0.9625
H6	2.1061	1.0883	3.3195	2.0139	4.2603		3.9809	2.8045	4.0447
H7	2.1061	3.3195	1.0883	4.2603	2.0139	3.9809		4.0447	2.8045
H8	2.4361	1.8869	3.4475	0.9625	4.3206	2.8045	4.0447		4.1628
H9	2.4361	3.4475	1.8869	4.3206	0.9625	4.0447	2.8045	4.1628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.818	C1	C2	H6	122.812
C1	C3	O5	126.818	C1	C3	H7	122.812
C2	C1	C3	177.259	C2	O4	H8	107.624
C3	O5	H9	107.624	O4	C2	H6	110.369
O5	C3	H7	110.369

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.010
2	C	-0.080
3	C	-0.080
4	O	-0.394
5	O	-0.394
6	H	0.155
7	H	0.155
8	H	0.314
9	H	0.314

	x	y	z
x	4.391	0.846	0.000
y	0.846	10.231	0.000
z	0.000	0.000	4.229

<r²>	146.013
(<r²>)^1/2	12.084