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	hartrees
Energy at 0K	-267.097648
Energy at 298.15K	-267.101816
HF Energy	-267.097648
Nuclear repulsion energy	152.180625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3637	19.81
2	A	3175	3050	11.11
3	A	1531	1471	27.01
4	A	1304	1253	0.42
5	A	1231	1183	29.30
6	A	957	919	85.22
7	A	939	902	6.06
8	A	546	525	115.71
9	A	513	493	8.99
10	A	335	322	16.53
11	A	131	126	0.05
12	B	3786	3637	26.44
13	B	3173	3049	19.87
14	B	2063	1983	353.48
15	B	1408	1353	86.53
16	B	1274	1224	0.50
17	B	1116	1072	542.90
18	B	874	839	10.22
19	B	631	606	48.54
20	B	511	491	107.72
21	B	162	156	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.328
C2	0.000	1.312	0.358
C3	0.000	-1.312	0.358
O4	0.776	2.151	-0.399
O5	-0.776	-2.151	-0.399
H6	-0.647	1.892	1.013
H7	0.647	-1.892	1.013
H8	1.353	1.602	-0.951
H9	-1.353	-1.602	-0.951

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3125	1.3125	2.3991	2.3991	2.1138	2.1138	2.4567	2.4567
C2	1.3125		2.6243	1.3704	3.6285	1.0882	3.3340	1.9049	3.4698
C3	1.3125	2.6243		3.6285	1.3704	3.3340	1.0882	3.4698	1.9049
O4	2.3991	1.3704	3.6285		4.5724	2.0211	4.2842	0.9688	4.3500
O5	2.3991	3.6285	1.3704	4.5724		4.2842	2.0211	4.3500	0.9688
H6	2.1138	1.0882	3.3340	2.0211	4.2842		3.9998	2.8181	4.0701
H7	2.1138	3.3340	1.0882	4.2842	2.0211	3.9998		4.0701	2.8181
H8	2.4567	1.9049	3.4698	0.9688	4.3500	2.8181	4.0701		4.1950
H9	2.4567	3.4698	1.9049	4.3500	0.9688	4.0701	2.8181	4.1950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.811	C1	C2	H6	123.131
C1	C3	O5	126.811	C1	C3	H7	123.131
C2	C1	C3	177.403	C2	O4	H8	107.814
C3	O5	H9	107.814	O4	C2	H6	110.058
O5	C3	H7	110.058

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3LYP/6-31G**

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	0.112
2	C	-0.008
3	C	-0.008
4	O	-0.484
5	O	-0.484
6	H	0.123
7	H	0.123
8	H	0.313
9	H	0.313

	x	y	z
x	4.000	0.901	0.000
y	0.901	10.120	0.000
z	0.000	0.000	3.809

<r²>	147.794
(<r²>)^1/2	12.157