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	hartrees
Energy at 0K	-266.712686
Energy at 298.15K	-266.706249
HF Energy	-265.557189
Nuclear repulsion energy	154.055569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4097	4097	46.19
2	A	3377	3377	11.17
3	A	1681	1681	40.34
4	A	1402	1402	0.09
5	A	1332	1332	31.34
6	A	1064	1064	34.34
7	A	1047	1047	72.39
8	A	595	595	94.80
9	A	537	537	75.96
10	A	369	369	33.82
11	A	151	151	0.12
12	B	4096	4096	57.05
13	B	3377	3377	20.24
14	B	2239	2239	421.40
15	B	1528	1528	136.05
16	B	1375	1375	2.84
17	B	1226	1226	646.75
18	B	983	983	3.89
19	B	699	699	61.58
20	B	508	508	160.52
21	B	190	190	2.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.332
C2	0.000	1.295	0.358
C3	0.000	-1.295	0.358
O4	0.765	2.113	-0.400
O5	-0.765	-2.113	-0.400
H6	-0.643	1.866	1.002
H7	0.643	-1.866	1.002
H8	1.340	1.597	-0.944
H9	-1.340	-1.597	-0.944

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.2950	1.2950	2.3637	2.3637	2.0847	2.0847	2.4441	2.4441
C2	1.2950		2.5896	1.3525	3.5739	1.0752	3.2897	1.8919	3.4427
C3	1.2950	2.5896		3.5739	1.3525	3.2897	1.0752	3.4427	1.8919
O4	2.3637	1.3525	3.5739		4.4947	2.0028	4.2210	0.9441	4.3003
O5	2.3637	3.5739	1.3525	4.4947		4.2210	2.0028	4.3003	0.9441
H6	2.0847	1.0752	3.2897	2.0028	4.2210		3.9482	2.7911	4.0333
H7	2.0847	3.2897	1.0752	4.2210	2.0028	3.9482		4.0333	2.7911
H8	2.4441	1.8919	3.4427	0.9441	4.3003	2.7911	4.0333		4.1694
H9	2.4441	3.4427	1.8919	4.3003	0.9441	4.0333	2.7911	4.1694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.436	C1	C2	H6	122.906
C1	C3	O5	126.436	C1	C3	H7	122.906
C2	C1	C3	177.751	C2	O4	H8	109.646
C3	O5	H9	109.646	O4	C2	H6	110.654
O5	C3	H7	110.654

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CBS-Q

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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