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	hartrees
Energy at 0K	-266.353514
Energy at 298.15K	-266.357639
HF Energy	-265.577281
Nuclear repulsion energy	152.146563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3854	3602	32.40
2	A	3267	3053	9.29
3	A	1547	1446	28.18
4	A	1326	1239	0.68
5	A	1249	1167	30.95
6	A	967	904	97.15
7	A	949	886	0.26
8	A	536	501	131.77
9	A	509	476	2.36
10	A	341	319	16.19
11	A	119	111	0.06
12	B	3854	3601	42.41
13	B	3268	3054	15.17
14	B	2068	1932	333.90
15	B	1431	1337	81.04
16	B	1295	1210	0.18
17	B	1133	1059	519.97
18	B	877	820	11.82
19	B	628	587	47.22
20	B	506	473	121.64
21	B	145	136	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.322
C2	0.000	1.315	0.361
C3	0.000	-1.315	0.361
O4	0.779	2.150	-0.399
O5	-0.779	-2.150	-0.399
H6	-0.644	1.890	1.012
H7	0.644	-1.890	1.012
H8	1.349	1.592	-0.946
H9	-1.349	-1.592	-0.946

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3151	1.3151	2.3981	2.3981	2.1129	2.1129	2.4415	2.4415
C2	1.3151		2.6290	1.3722	3.6316	1.0822	3.3332	1.8982	3.4602
C3	1.3151	2.6290		3.6316	1.3722	3.3332	1.0822	3.4602	1.8982
O4	2.3981	1.3722	3.6316		4.5740	2.0216	4.2819	0.9669	4.3392
O5	2.3981	3.6316	1.3722	4.5740		4.2819	2.0216	4.3392	0.9669
H6	2.1129	1.0822	3.3332	2.0216	4.2819		3.9941	2.8100	4.0565
H7	2.1129	3.3332	1.0822	4.2819	2.0216	3.9941		4.0565	2.8100
H8	2.4415	1.8982	3.4602	0.9669	4.3392	2.8100	4.0565		4.1725
H9	2.4415	3.4602	1.8982	4.3392	0.9669	4.0565	2.8100	4.1725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.336	C1	C2	H6	123.322
C1	C3	O5	126.336	C1	C3	H7	123.322
C2	C1	C3	176.652	C2	O4	H8	107.212
C3	O5	H9	107.212	O4	C2	H6	110.340
O5	C3	H7	110.340

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2=FULL/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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