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	hartrees
Energy at 0K	-266.388781
Energy at 298.15K	-266.392896
HF Energy	-265.592776
Nuclear repulsion energy	151.377065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3672	32.17
2	A	3212	3082	9.56
3	A	1547	1484	32.90
4	A	1336	1282	0.16
5	A	1234	1184	27.15
6	A	960	921	84.12
7	A	932	894	5.69
8	A	526	504	101.88
9	A	502	482	17.08
10	A	337	324	16.00
11	A	122	117	0.03
12	B	3828	3672	41.76
13	B	3212	3082	14.63
14	B	2069	1985	308.72
15	B	1423	1366	85.84
16	B	1293	1240	4.02
17	B	1142	1096	466.76
18	B	864	829	11.50
19	B	622	597	45.76
20	B	488	469	105.66
21	B	149	143	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.330
C2	0.000	1.327	0.358
C3	0.000	-1.327	0.358
O4	0.779	2.162	-0.402
O5	-0.779	-2.162	-0.402
H6	-0.656	1.904	1.022
H7	0.656	-1.904	1.022
H8	1.347	1.594	-0.943
H9	-1.347	-1.594	-0.943

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3276	1.3276	2.4122	2.4122	2.1289	2.1289	2.4447	2.4447
C2	1.3276		2.6546	1.3719	3.6554	1.0969	3.3630	1.8915	3.4702
C3	1.3276	2.6546		3.6554	1.3719	3.3630	1.0969	3.4702	1.8915
O4	2.4122	1.3719	3.6554		4.5968	2.0383	4.3097	0.9682	4.3501
O5	2.4122	3.6554	1.3719	4.5968		4.3097	2.0383	4.3501	0.9682
H6	2.1289	1.0969	3.3630	2.0383	4.3097		4.0269	2.8228	4.0710
H7	2.1289	3.3630	1.0969	4.3097	2.0383	4.0269		4.0710	2.8228
H8	2.4447	1.8915	3.4702	0.9682	4.3501	2.8228	4.0710		4.1737
H9	2.4447	3.4702	1.8915	4.3501	0.9682	4.0710	2.8228	4.1737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.648	C1	C2	H6	122.539
C1	C3	O5	126.648	C1	C3	H7	122.539
C2	C1	C3	177.602	C2	O4	H8	106.584
C3	O5	H9	106.584	O4	C2	H6	110.813
O5	C3	H7	110.813

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: QCISD/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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