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	hartrees
Energy at 0K	-266.686509
Energy at 298.15K	-266.690573
HF Energy	-265.674958
Nuclear repulsion energy	152.185589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3813	3717
2	A	3190	3110
3	A	1515	1477
4	A	1314	1281
5	A	1224	1193
6	A	944	920
7	A	921	897
8	A	522	509
9	A	493	480
10	A	330	322
11	A	119	116
12	B	3813	3717
13	B	3190	3110
14	B	2024	1973
15	B	1410	1375
16	B	1281	1249
17	B	1113	1085
18	B	855	833
19	B	623	607
20	B	471	459
21	B	145	142

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	0.781	2.145	-0.403
O5	-0.781	-2.145	-0.403
H6	-0.646	1.888	1.015
H7	0.646	-1.888	1.015
H8	1.346	1.585	-0.947
H9	-1.346	-1.585	-0.947

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3167	1.3167	2.3976	2.3976	2.1098	2.1098	2.4399	2.4399
C2	1.3167		2.6327	1.3711	3.6296	1.0830	3.3337	1.8956	3.4549
C3	1.3167	2.6327		3.6296	1.3711	3.3337	1.0830	3.4549	1.8956
O4	2.3976	1.3711	3.6296		4.5659	2.0285	4.2771	0.9639	4.3281
O5	2.3976	3.6296	1.3711	4.5659		4.2771	2.0285	4.3281	0.9639
H6	2.1098	1.0830	3.3337	2.0285	4.2771		3.9908	2.8127	4.0494
H7	2.1098	3.3337	1.0830	4.2771	2.0285	3.9908		4.0494	2.8127
H8	2.4399	1.8956	3.4549	0.9639	4.3281	2.8127	4.0494		4.1584
H9	2.4399	3.4549	1.8956	4.3281	0.9639	4.0494	2.8127	4.1584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.251	C1	C2	H6	122.796
C1	C3	O5	126.251	C1	C3	H7	122.796
C2	C1	C3	177.343	C2	O4	H8	107.261
C3	O5	H9	107.261	O4	C2	H6	110.953
O5	C3	H7	110.953

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CCSD(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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