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	hartrees
Energy at 0K	-266.624786
Energy at 298.15K	-266.628690
HF Energy	-265.666898
Nuclear repulsion energy	151.932091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3813	3646
2	A	3202	3061
3	A	1524	1457
4	A	1305	1247
5	A	1234	1179
6	A	948	907
7	A	918	878
8	A	500	478
9	A	449	429
10	A	324	310
11	A	109	104
12	B	3814	3646
13	B	3202	3062
14	B	2024	1935
15	B	1427	1364
16	B	1277	1221
17	B	1105	1056
18	B	837	800
19	B	626	598
20	B	420	402
21	B	128	123

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.284
C2	0.000	1.313	0.360
C3	0.000	-1.313	0.360
O4	0.777	2.167	-0.387
O5	-0.777	-2.167	-0.387
H6	-0.651	1.870	1.024
H7	0.651	-1.870	1.024
H8	1.357	1.624	-0.936
H9	-1.357	-1.624	-0.936

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3157	1.3157	2.3978	2.3978	2.1141	2.1141	2.4430	2.4430
C2	1.3157		2.6270	1.3745	3.6436	1.0840	3.3168	1.9020	3.4860
C3	1.3157	2.6270		3.6436	1.3745	3.3168	1.0840	3.4860	1.9020
O4	2.3978	1.3745	3.6436		4.6042	2.0290	4.2786	0.9661	4.3852
O5	2.3978	3.6436	1.3745	4.6042		4.2786	2.0290	4.3852	0.9661
H6	2.1141	1.0840	3.3168	2.0290	4.2786		3.9608	2.8169	4.0684
H7	2.1141	3.3168	1.0840	4.2786	2.0290	3.9608		4.0684	2.8169
H8	2.4430	1.9020	3.4860	0.9661	4.3852	2.8169	4.0684		4.2331
H9	2.4430	3.4860	1.9020	4.3852	0.9661	4.0684	2.8169	4.2331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.062	C1	C2	H6	123.240
C1	C3	O5	126.062	C1	C3	H7	123.240
C2	C1	C3	173.369	C2	O4	H8	107.418
C3	O5	H9	107.418	O4	C2	H6	110.682
O5	C3	H7	110.682

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CCSD(T)=FULL/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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