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	hartrees
Energy at 0K	-266.314849
Energy at 298.15K	-266.318981
HF Energy	-265.559931
Nuclear repulsion energy	151.958406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3514	34.97
2	A	3244	3056	8.34
3	A	1547	1458	27.10
4	A	1330	1253	0.18
5	A	1256	1183	33.85
6	A	969	913	98.09
7	A	949	894	2.20
8	A	545	513	140.94
9	A	511	481	0.31
10	A	341	321	15.77
11	A	120	113	0.08
12	B	3729	3514	45.84
13	B	3245	3057	14.83
14	B	2066	1947	337.66
15	B	1437	1354	83.68
16	B	1303	1228	1.29
17	B	1135	1069	525.89
18	B	878	828	13.03
19	B	629	593	48.94
20	B	516	486	126.41
21	B	147	138	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.324
C2	0.000	1.315	0.362
C3	0.000	-1.315	0.362
O4	0.781	2.149	-0.401
O5	-0.781	-2.149	-0.401
H6	-0.645	1.899	1.013
H7	0.645	-1.899	1.013
H8	1.355	1.585	-0.951
H9	-1.355	-1.585	-0.951

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3153	1.3153	2.3987	2.3987	2.1207	2.1207	2.4445	2.4445
C2	1.3153		2.6295	1.3735	3.6316	1.0869	3.3423	1.9061	3.4594
C3	1.3153	2.6295		3.6316	1.3735	3.3423	1.0869	3.4594	1.9061
O4	2.3987	1.3735	3.6316		4.5730	2.0228	4.2903	0.9755	4.3367
O5	2.3987	3.6316	1.3735	4.5730		4.2903	2.0228	4.3367	0.9755
H6	2.1207	1.0869	3.3423	2.0228	4.2903		4.0116	2.8206	4.0624
H7	2.1207	3.3423	1.0869	4.2903	2.0228	4.0116		4.0624	2.8206
H8	2.4445	1.9061	3.4594	0.9755	4.3367	2.8206	4.0624		4.1704
H9	2.4445	3.4594	1.9061	4.3367	0.9755	4.0624	2.8206	4.1704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.263	C1	C2	H6	123.684
C1	C3	O5	126.263	C1	C3	H7	123.684
C2	C1	C3	176.766	C2	O4	H8	107.257
C3	O5	H9	107.257	O4	C2	H6	110.051
O5	C3	H7	110.051

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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