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	hartrees
Energy at 0K	-267.035393
Energy at 298.15K	-267.039544
HF Energy	-267.035393
Nuclear repulsion energy	152.567739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3836	3675	37.18
2	A	3203	3068	5.35
3	A	1525	1461	33.52
4	A	1300	1246	0.91
5	A	1223	1172	24.31
6	A	964	924	76.99
7	A	945	905	16.10
8	A	540	517	92.85
9	A	502	480	7.49
10	A	339	324	17.32
11	A	126	121	0.00
12	B	3837	3675	46.63
13	B	3203	3068	8.63
14	B	2082	1995	396.94
15	B	1393	1334	78.21
16	B	1259	1206	3.31
17	B	1131	1083	572.38
18	B	881	844	15.77
19	B	627	601	52.30
20	B	495	474	89.21
21	B	150	143	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.303
C2	0.000	1.311	0.355
C3	0.000	-1.311	0.355
O4	0.772	2.153	-0.389
O5	-0.772	-2.153	-0.389
H6	-0.653	1.875	1.020
H7	0.653	-1.875	1.020
H8	1.347	1.622	-0.951
H9	-1.347	-1.622	-0.951

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3123	1.3123	2.3890	2.3890	2.1106	2.1106	2.4530	2.4530
C2	1.3123		2.6225	1.3623	3.6257	1.0891	3.3195	1.9013	3.4818
C3	1.3123	2.6225		3.6257	1.3623	3.3195	1.0891	3.4818	1.9013
O4	2.3890	1.3623	3.6257		4.5733	2.0225	4.2680	0.9633	4.3648
O5	2.3890	3.6257	1.3623	4.5733		4.2680	2.0225	4.3648	0.9633
H6	2.1106	1.0891	3.3195	2.0225	4.2680		3.9705	2.8188	4.0733
H7	2.1106	3.3195	1.0891	4.2680	2.0225	3.9705		4.0733	2.8188
H8	2.4530	1.9013	3.4818	0.9633	4.3648	2.8188	4.0733		4.2167
H9	2.4530	3.4818	1.9013	4.3648	0.9633	4.0733	2.8188	4.2167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.550	C1	C2	H6	122.755
C1	C3	O5	126.550	C1	C3	H7	122.755
C2	C1	C3	175.479	C2	O4	H8	108.458
C3	O5	H9	108.458	O4	C2	H6	110.692
O5	C3	H7	110.692

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B1B95/aug-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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Number	Element	Mulliken
1	C	-0.427
2	C	0.999
3	C	0.999
4	O	-0.460
5	O	-0.460
6	H	-0.433
7	H	-0.433
8	H	0.107
9	H	0.107

	x	y	z
x	5.878	0.986	0.000
y	0.986	11.669	0.000
z	0.000	0.000	5.645

<r²>	148.042
(<r²>)^1/2	12.167