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	hartrees
Energy at 0K	-266.477561
Energy at 298.15K	-266.481555
HF Energy	-265.667519
Nuclear repulsion energy	152.287636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3619	37.52
2	A	3231	3062	5.83
3	A	1524	1445	23.13
4	A	1304	1236	0.99
5	A	1240	1176	29.48
6	A	959	909	101.93
7	A	941	892	6.09
8	A	507	481	37.97
9	A	475	450	74.96
10	A	333	316	19.93
11	A	110	105	0.02
12	B	3818	3619	50.58
13	B	3231	3063	8.83
14	B	2038	1932	370.06
15	B	1426	1352	61.36
16	B	1274	1208	1.43
17	B	1114	1056	570.75
18	B	861	816	16.63
19	B	634	601	51.76
20	B	450	426	104.68
21	B	129	123	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.280
C2	0.000	1.310	0.358
C3	0.000	-1.310	0.358
O4	0.772	2.165	-0.384
O5	-0.772	-2.165	-0.384
H6	-0.651	1.865	1.021
H7	0.651	-1.865	1.021
H8	1.351	1.625	-0.937
H9	-1.351	-1.625	-0.937

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3119	1.3119	2.3926	2.3926	2.1101	2.1101	2.4383	2.4383
C2	1.3119		2.6191	1.3702	3.6360	1.0831	3.3079	1.8977	3.4802
C3	1.3119	2.6191		3.6360	1.3702	3.3079	1.0831	3.4802	1.8977
O4	2.3926	1.3702	3.6360		4.5977	2.0221	4.2700	0.9667	4.3791
O5	2.3926	3.6360	1.3702	4.5977		4.2700	2.0221	4.3791	0.9667
H6	2.1101	1.0831	3.3079	2.0221	4.2700		3.9510	2.8111	4.0624
H7	2.1101	3.3079	1.0831	4.2700	2.0221	3.9510		4.0624	2.8111
H8	2.4383	1.8977	3.4802	0.9667	4.3791	2.8111	4.0624		4.2259
H9	2.4383	3.4802	1.8977	4.3791	0.9667	4.0624	2.8111	4.2259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.255	C1	C2	H6	123.255
C1	C3	O5	126.255	C1	C3	H7	123.255
C2	C1	C3	173.177	C2	O4	H8	107.330
C3	O5	H9	107.330	O4	C2	H6	110.473
O5	C3	H7	110.473

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2/TZVP

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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