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	hartrees
Energy at 0K	-266.379675
Energy at 298.15K	-266.383817
HF Energy	-265.593454
Nuclear repulsion energy	151.604231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3861	3693	33.52
2	A	3218	3079	9.32
3	A	1561	1493	35.69
4	A	1345	1287	0.20
5	A	1240	1186	27.20
6	A	969	927	83.76
7	A	939	899	7.29
8	A	530	507	75.20
9	A	499	478	43.98
10	A	341	326	18.37
11	A	126	120	0.01
12	B	3860	3693	42.76
13	B	3219	3079	13.51
14	B	2086	1996	295.23
15	B	1429	1367	87.49
16	B	1300	1244	5.24
17	B	1154	1104	469.34
18	B	871	833	10.47
19	B	630	603	46.57
20	B	479	459	107.69
21	B	155	148	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.330
C2	0.000	1.325	0.357
C3	0.000	-1.325	0.357
O4	0.777	2.159	-0.401
O5	-0.777	-2.159	-0.401
H6	-0.657	1.899	1.022
H7	0.657	-1.899	1.022
H8	1.346	1.596	-0.943
H9	-1.346	-1.596	-0.943

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3254	1.3254	2.4085	2.4085	2.1252	2.1252	2.4457	2.4457
C2	1.3254		2.6502	1.3694	3.6496	1.0967	3.3567	1.8912	3.4696
C3	1.3254	2.6502		3.6496	1.3694	3.3567	1.0967	3.4696	1.8912
O4	2.4085	1.3694	3.6496		4.5897	2.0373	4.3021	0.9665	4.3484
O5	2.4085	3.6496	1.3694	4.5897		4.3021	2.0373	4.3484	0.9665
H6	2.1252	1.0967	3.3567	2.0373	4.3021		4.0185	2.8224	4.0686
H7	2.1252	3.3567	1.0967	4.3021	2.0373	4.0185		4.0686	2.8224
H8	2.4457	1.8912	3.4696	0.9665	4.3484	2.8224	4.0686		4.1768
H9	2.4457	3.4696	1.8912	4.3484	0.9665	4.0686	2.8224	4.1768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.696	C1	C2	H6	122.382
C1	C3	O5	126.696	C1	C3	H7	122.382
C2	C1	C3	177.636	C2	O4	H8	106.856
C3	O5	H9	106.856	O4	C2	H6	110.921
O5	C3	H7	110.921

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CCD/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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