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	hartrees
Energy at 0K	-266.687661
Energy at 298.15K	-266.691731
HF Energy	-265.674860
Nuclear repulsion energy	152.153339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3810	3614
2	A	3190	3026
3	A	1513	1436
4	A	1312	1245
5	A	1223	1161
6	A	943	895
7	A	920	873
8	A	522	495
9	A	494	469
10	A	333	315
11	A	121	114
12	B	3810	3614
13	B	3190	3026
14	B	2023	1919
15	B	1410	1338
16	B	1280	1214
17	B	1111	1053
18	B	854	810
19	B	622	590
20	B	471	447
21	B	146	139

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.330
C2	0.000	1.316	0.361
C3	0.000	-1.316	0.361
O4	0.783	2.145	-0.403
O5	-0.783	-2.145	-0.403
H6	-0.647	1.889	1.014
H7	0.647	-1.889	1.014
H8	1.346	1.583	-0.947
H9	-1.346	-1.583	-0.947

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3168	1.3168	2.3981	2.3981	2.1103	2.1103	2.4394	2.4394
C2	1.3168		2.6330	1.3717	3.6301	1.0831	3.3345	1.8957	3.4542
C3	1.3168	2.6330		3.6301	1.3717	3.3345	1.0831	3.4542	1.8957
O4	2.3981	1.3717	3.6301		4.5668	2.0290	4.2775	0.9641	4.3278
O5	2.3981	3.6301	1.3717	4.5668		4.2775	2.0290	4.3278	0.9641
H6	2.1103	1.0831	3.3345	2.0290	4.2775		3.9926	2.8129	4.0486
H7	2.1103	3.3345	1.0831	4.2775	2.0290	3.9926		4.0486	2.8129
H8	2.4394	1.8957	3.4542	0.9641	4.3278	2.8129	4.0486		4.1565
H9	2.4394	3.4542	1.8957	4.3278	0.9641	4.0486	2.8129	4.1565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.229	C1	C2	H6	122.824
C1	C3	O5	126.229	C1	C3	H7	122.824
C2	C1	C3	177.357	C2	O4	H8	107.206
C3	O5	H9	107.206	O4	C2	H6	110.947
O5	C3	H7	110.947

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: QCISD(T)/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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