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	hartrees
Energy at 0K	-266.732082
Energy at 298.15K	-266.736268
HF Energy	-265.680978
Nuclear repulsion energy	152.944922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3624	44.96
2	A	3224	3068	3.11
3	A	1512	1438	32.77
4	A	1302	1239	1.18
5	A	1232	1172	28.70
6	A	967	920	53.04
7	A	951	904	41.73
8	A	550	524	88.83
9	A	505	481	8.18
10	A	341	325	18.92
11	A	128	122	0.01
12	B	3809	3624	56.52
13	B	3224	3067	5.32
14	B	2047	1948	377.51
15	B	1406	1338	62.25
16	B	1270	1208	2.24
17	B	1114	1060	551.48
18	B	892	848	13.86
19	B	635	604	51.46
20	B	497	473	85.68
21	B	155	148	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.320
C2	0.000	1.307	0.357
C3	0.000	-1.307	0.357
O4	0.777	2.138	-0.396
O5	-0.777	-2.138	-0.396
H6	-0.643	1.875	1.011
H7	0.643	-1.875	1.011
H8	1.347	1.590	-0.947
H9	-1.347	-1.590	-0.947

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3073	1.3073	2.3844	2.3844	2.0993	2.0993	2.4385	2.4385
C2	1.3073		2.6135	1.3643	3.6105	1.0788	3.3113	1.8962	3.4504
C3	1.3073	2.6135		3.6105	1.3643	3.3113	1.0788	3.4504	1.8962
O4	2.3844	1.3643	3.6105		4.5493	2.0159	4.2542	0.9639	4.3255
O5	2.3844	3.6105	1.3643	4.5493		4.2542	2.0159	4.3255	0.9639
H6	2.0993	1.0788	3.3113	2.0159	4.2542		3.9646	2.8062	4.0415
H7	2.0993	3.3113	1.0788	4.2542	2.0159	3.9646		4.0415	2.8062
H8	2.4385	1.8962	3.4504	0.9639	4.3255	2.8062	4.0415		4.1671
H9	2.4385	3.4504	1.8962	4.3255	0.9639	4.0415	2.8062	4.1671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.373	C1	C2	H6	122.957
C1	C3	O5	126.373	C1	C3	H7	122.957
C2	C1	C3	176.705	C2	O4	H8	107.826
C3	O5	H9	107.826	O4	C2	H6	110.670
O5	C3	H7	110.670

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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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