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	hartrees
Energy at 0K	-266.851782
Energy at 298.15K	-266.855852
HF Energy	-266.851782
Nuclear repulsion energy	151.496456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3576	7.02
2	A	3084	3052	13.40
3	A	1478	1463	22.27
4	A	1275	1262	0.09
5	A	1199	1186	31.55
6	A	926	917	79.08
7	A	895	886	19.88
8	A	567	562	117.31
9	A	487	482	7.37
10	A	324	320	11.00
11	A	118	117	0.03
12	B	3615	3578	11.69
13	B	3083	3051	25.53
14	B	1990	1969	381.86
15	B	1375	1361	85.65
16	B	1243	1230	3.66
17	B	1085	1073	534.69
18	B	838	830	20.00
19	B	603	597	61.94
20	B	550	544	93.20
21	B	141	139	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.303
C2	0.000	1.317	0.356
C3	0.000	-1.317	0.356
O4	0.772	2.175	-0.388
O5	-0.772	-2.175	-0.388
H6	-0.653	1.897	1.018
H7	0.653	-1.897	1.018
H8	1.353	1.631	-0.956
H9	-1.353	-1.631	-0.956

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3184	1.3184	2.4088	2.4088	2.1297	2.1297	2.4645	2.4645
C2	1.3184		2.6347	1.3728	3.6528	1.0958	3.3460	1.9100	3.4989
C3	1.3184	2.6347		3.6528	1.3728	3.3460	1.0958	3.4989	1.9100
O4	2.4088	1.3728	3.6528		4.6152	2.0214	4.3090	0.9769	4.3954
O5	2.4088	3.6528	1.3728	4.6152		4.3090	2.0214	4.3954	0.9769
H6	2.1297	1.0958	3.3460	2.0214	4.3090		4.0121	2.8264	4.1024
H7	2.1297	3.3460	1.0958	4.3090	2.0214	4.0121		4.1024	2.8264
H8	2.4645	1.9100	3.4989	0.9769	4.3954	2.8264	4.1024		4.2379
H9	2.4645	3.4989	1.9100	4.3954	0.9769	4.1024	2.8264	4.2379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.024	C1	C2	H6	123.549
C1	C3	O5	127.024	C1	C3	H7	123.549
C2	C1	C3	175.397	C2	O4	H8	107.554
C3	O5	H9	107.554	O4	C2	H6	109.423
O5	C3	H7	109.423

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBEPBE/6-311G*

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	-0.049
3	C	-0.049
4	O	-0.467
5	O	-0.467
6	H	0.223
7	H	0.223
8	H	0.382
9	H	0.382

	x	y	z
x	4.621	1.146	0.000
y	1.146	10.840	0.000
z	0.000	0.000	4.353

<r²>	149.850
(<r²>)^1/2	12.241