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	hartrees
Energy at 0K	-51.238670
Energy at 298.15K	-51.242808
HF Energy	-51.238670
Nuclear repulsion energy	81.732570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3747	3633	16.90
2	A	3159	3062	12.08
3	A	1505	1459	28.24
4	A	1281	1242	0.03
5	A	1213	1176	33.04
6	A	943	914	96.51
7	A	919	891	9.68
8	A	535	519	115.81
9	A	498	482	8.40
10	A	328	317	17.21
11	A	140	136	0.00
12	B	3748	3633	23.49
13	B	3158	3061	20.88
14	B	2001	1940	403.77
15	B	1402	1359	95.22
16	B	1259	1220	3.37
17	B	1092	1058	577.90
18	B	855	829	14.98
19	B	621	602	57.32
20	B	495	480	102.85
21	B	174	168	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.322
C2	0.000	1.320	0.362
C3	0.000	-1.320	0.362
O4	0.788	2.164	-0.401
O5	-0.788	-2.164	-0.401
H6	-0.648	1.902	1.019
H7	0.648	-1.902	1.019
H8	1.363	1.607	-0.953
H9	-1.363	-1.607	-0.953

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3209	1.3209	2.4139	2.4139	2.1266	2.1266	2.4627	2.4627
C2	1.3209		2.6406	1.3838	3.6530	1.0904	3.3517	1.9157	3.4863
C3	1.3209	2.6406		3.6530	1.3838	3.3517	1.0904	3.4863	1.9157
O4	2.4139	1.3838	3.6530		4.6063	2.0358	4.3091	0.9731	4.3759
O5	2.4139	3.6530	1.3838	4.6063		4.3091	2.0358	4.3759	0.9731
H6	2.1266	1.0904	3.3517	2.0358	4.3091		4.0187	2.8317	4.0878
H7	2.1266	3.3517	1.0904	4.3091	2.0358	4.0187		4.0878	2.8317
H8	2.4627	1.9157	3.4863	0.9731	4.3759	2.8317	4.0878		4.2133
H9	2.4627	3.4863	1.9157	4.3759	0.9731	4.0878	2.8317	4.2133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.354	C1	C2	H6	123.475
C1	C3	O5	126.354	C1	C3	H7	123.475
C2	C1	C3	176.513	C2	O4	H8	107.460
C3	O5	H9	107.460	O4	C2	H6	110.170
O5	C3	H7	110.170

All results from a given calculation for HOCHCCHOH (allenediol)

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	0.315
2	C	-0.266
3	C	-0.266
4	O	-0.473
5	O	-0.473
6	H	0.179
7	H	0.179
8	H	0.402
9	H	0.402

	x	y	z
x	4.768	0.979	0.000
y	0.979	11.077	0.000
z	0.000	0.000	4.545

<r²>	120.435
(<r²>)^1/2	10.974