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	hartrees
Energy at 0K	-266.895618
Energy at 298.15K	-266.899674
HF Energy	-266.895618
Nuclear repulsion energy	151.525507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3609	18.86
2	A	3090	3055	7.56
3	A	1462	1446	19.85
4	A	1254	1240	0.52
5	A	1188	1174	27.54
6	A	919	909	81.58
7	A	896	886	17.58
8	A	539	533	107.21
9	A	492	486	0.67
10	A	325	321	12.18
11	A	121	120	0.02
12	B	3651	3610	24.53
13	B	3089	3054	13.18
14	B	1989	1967	370.76
15	B	1361	1346	59.79
16	B	1223	1209	1.56
17	B	1063	1051	549.99
18	B	837	828	18.59
19	B	608	601	54.47
20	B	514	508	86.12
21	B	147	145	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.307
C2	0.000	1.315	0.357
C3	0.000	-1.315	0.357
O4	0.776	2.170	-0.391
O5	-0.776	-2.170	-0.391
H6	-0.653	1.890	1.021
H7	0.653	-1.890	1.021
H8	1.354	1.624	-0.958
H9	-1.354	-1.624	-0.958

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3160	1.3160	2.4080	2.4080	2.1234	2.1234	2.4641	2.4641
C2	1.3160		2.6301	1.3761	3.6481	1.0940	3.3376	1.9131	3.4934
C3	1.3160	2.6301		3.6481	1.3761	3.3376	1.0940	3.4934	1.9131
O4	2.4080	1.3761	3.6481		4.6095	2.0281	4.3003	0.9765	4.3884
O5	2.4080	3.6481	1.3761	4.6095		4.3003	2.0281	4.3884	0.9765
H6	2.1234	1.0940	3.3376	2.0281	4.3003		3.9996	2.8310	4.0938
H7	2.1234	3.3376	1.0940	4.3003	2.0281	3.9996		4.0938	2.8310
H8	2.4641	1.9131	3.4934	0.9765	4.3884	2.8310	4.0938		4.2292
H9	2.4641	3.4934	1.9131	4.3884	0.9765	4.0938	2.8310	4.2292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.861	C1	C2	H6	123.280
C1	C3	O5	126.861	C1	C3	H7	123.280
C2	C1	C3	175.578	C2	O4	H8	107.605
C3	O5	H9	107.605	O4	C2	H6	109.856
O5	C3	H7	109.856

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.178
2	C	-0.039
3	C	-0.039
4	O	-0.269
5	O	-0.269
6	H	0.138
7	H	0.138
8	H	0.259
9	H	0.259

	x	y	z
x	5.249	1.139	0.000
y	1.139	11.578	0.000
z	0.000	0.000	4.992

<r²>	149.872
(<r²>)^1/2	12.242