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	hartrees
Energy at 0K	-262.363149
Energy at 298.15K	-262.367045
HF Energy	-262.089539
Nuclear repulsion energy	149.053250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3438	4.77
2	A	3465	3080	0.60
3	A	1675	1489	12.90
4	A	1509	1341	0.24
5	A	1270	1128	8.65
6	A	1003	892	24.88
7	A	975	867	14.68
8	A	553	492	12.15
9	A	502	446	65.75
10	A	353	314	3.98
11	A	130	115	0.41
12	B	3868	3438	69.09
13	B	3470	3085	1.64
14	B	2123	1887	242.53
15	B	1594	1417	42.87
16	B	1423	1265	31.29
17	B	1166	1036	114.44
18	B	882	784	6.97
19	B	640	569	17.34
20	B	496	441	68.89
21	B	172	152	2.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.393
C2	0.000	1.327	0.379
C3	0.000	-1.327	0.379
O4	0.814	2.158	-0.440
O5	-0.814	-2.158	-0.440
H6	-0.653	1.943	1.027
H7	0.653	-1.943	1.027
H8	1.362	1.477	-0.961
H9	-1.362	-1.477	-0.961

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3270	1.3270	2.4525	2.4525	2.1456	2.1456	2.4234	2.4234
C2	1.3270		2.6539	1.4228	3.6714	1.1075	3.3969	1.9168	3.3936
C3	1.3270	2.6539		3.6714	1.4228	3.3969	1.1075	3.3936	1.9168
O4	2.4525	1.4228	3.6714		4.6133	2.0863	4.3585	1.0175	4.2693
O5	2.4525	3.6714	1.4228	4.6133		4.3585	2.0863	4.2693	1.0175
H6	2.1456	1.1075	3.3969	2.0863	4.3585		4.0996	2.8693	4.0192
H7	2.1456	3.3969	1.1075	4.3585	2.0863	4.0996		4.0192	2.8693
H8	2.4234	1.9168	3.3936	1.0175	4.2693	2.8693	4.0192		4.0193
H9	2.4234	3.3936	1.9168	4.2693	1.0175	4.0192	2.8693	4.0193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.182	C1	C2	H6	123.358
C1	C3	O5	126.182	C1	C3	H7	123.358
C2	C1	C3	178.770	C2	O4	H8	102.253
C3	O5	H9	102.253	O4	C2	H6	110.461
O5	C3	H7	110.461

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2=FULL/STO-3G

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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