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	hartrees
Energy at 0K	-266.397593
Energy at 298.15K	-266.401728
HF Energy	-265.593266
Nuclear repulsion energy	151.553731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3838	3838	32.09
2	A	3219	3219	9.31
3	A	1554	1554	34.03
4	A	1341	1341	0.18
5	A	1237	1237	27.29
6	A	964	964	84.10
7	A	936	936	5.94
8	A	528	528	93.19
9	A	503	503	26.19
10	A	339	339	16.84
11	A	125	125	0.02
12	B	3838	3838	41.30
13	B	3220	3220	14.05
14	B	2077	2077	306.93
15	B	1427	1427	86.82
16	B	1297	1297	4.94
17	B	1148	1148	472.32
18	B	868	868	10.93
19	B	626	626	46.59
20	B	486	486	106.37
21	B	153	153	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.330
C2	0.000	1.326	0.357
C3	0.000	-1.326	0.357
O4	0.778	2.160	-0.401
O5	-0.778	-2.160	-0.401
H6	-0.656	1.900	1.021
H7	0.656	-1.900	1.021
H8	1.346	1.595	-0.943
H9	-1.346	-1.595	-0.943

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3260	1.3260	2.4095	2.4095	2.1257	2.1257	2.4443	2.4443
C2	1.3260		2.6515	1.3699	3.6513	1.0959	3.3581	1.8905	3.4686
C3	1.3260	2.6515		3.6513	1.3699	3.3581	1.0959	3.4686	1.8905
O4	2.4095	1.3699	3.6513		4.5918	2.0364	4.3039	0.9673	4.3476
O5	2.4095	3.6513	1.3699	4.5918		4.3039	2.0364	4.3476	0.9673
H6	2.1257	1.0959	3.3581	2.0364	4.3039		4.0202	2.8210	4.0679
H7	2.1257	3.3581	1.0959	4.3039	2.0364	4.0202		4.0679	2.8210
H8	2.4443	1.8905	3.4686	0.9673	4.3476	2.8210	4.0679		4.1733
H9	2.4443	3.4686	1.8905	4.3476	0.9673	4.0679	2.8210	4.1733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.694	C1	C2	H6	122.444
C1	C3	O5	126.694	C1	C3	H7	122.444
C2	C1	C3	177.628	C2	O4	H8	106.704
C3	O5	H9	106.704	O4	C2	H6	110.862
O5	C3	H7	110.862

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CCSD=FULL/cc-pVDZ

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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