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	hartrees
Energy at 0K	-266.199247
Energy at 298.15K	-266.203549
HF Energy	-265.562746
Nuclear repulsion energy	153.191762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3923	3624	42.04
2	A	3325	3072	8.79
3	A	1627	1503	33.93
4	A	1376	1271	0.21
5	A	1299	1200	29.69
6	A	1019	941	101.89
7	A	1008	931	0.01
8	A	567	524	84.56
9	A	519	479	66.16
10	A	354	327	26.63
11	A	140	129	0.11
12	B	3921	3622	53.79
13	B	3325	3071	15.02
14	B	2182	2016	353.70
15	B	1484	1371	105.92
16	B	1347	1244	0.27
17	B	1190	1100	564.44
18	B	932	861	6.45
19	B	669	618	56.03
20	B	492	455	138.92
21	B	176	162	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.329
C2	0.000	1.304	0.358
C3	0.000	-1.304	0.358
O4	0.775	2.129	-0.400
O5	-0.775	-2.129	-0.400
H6	-0.643	1.879	1.009
H7	0.643	-1.879	1.009
H8	1.353	1.588	-0.947
H9	-1.353	-1.588	-0.947

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3044	1.3044	2.3798	2.3798	2.0990	2.0990	2.4460	2.4460
C2	1.3044		2.6081	1.3622	3.5999	1.0802	3.3119	1.9016	3.4498
C3	1.3044	2.6081		3.5999	1.3622	3.3119	1.0802	3.4498	1.9016
O4	2.3798	1.3622	3.5999		4.5309	2.0142	4.2501	0.9623	4.3180
O5	2.3798	3.5999	1.3622	4.5309		4.2501	2.0142	4.3180	0.9623
H6	2.0990	1.0802	3.3119	2.0142	4.2501		3.9719	2.8097	4.0438
H7	2.0990	3.3119	1.0802	4.2501	2.0142	3.9719		4.0438	2.8097
H8	2.4460	1.9016	3.4498	0.9623	4.3180	2.8097	4.0438		4.1729
H9	2.4460	3.4498	1.9016	4.3180	0.9623	4.0438	2.8097	4.1729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.357	C1	C2	H6	123.064
C1	C3	O5	126.357	C1	C3	H7	123.064
C2	C1	C3	177.439	C2	O4	H8	108.566
C3	O5	H9	108.566	O4	C2	H6	110.579
O5	C3	H7	110.579

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CID/6-31G*

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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