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	hartrees
Energy at 0K	-267.210984
Energy at 298.15K	-267.215140
HF Energy	-267.210984
Nuclear repulsion energy	152.580009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3775	3652	32.87
2	A	3161	3058	5.13
3	A	1504	1455	28.44
4	A	1282	1240	0.14
5	A	1221	1182	26.87
6	A	948	918	88.09
7	A	939	908	6.68
8	A	544	526	79.17
9	A	500	484	18.18
10	A	334	323	18.66
11	A	131	127	0.01
12	B	3775	3653	42.32
13	B	3160	3057	9.20
14	B	2036	1970	383.75
15	B	1398	1353	72.04
16	B	1259	1218	1.39
17	B	1088	1052	585.71
18	B	875	846	13.47
19	B	634	614	48.63
20	B	487	471	86.02
21	B	160	155	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.318
C2	0.000	1.305	0.358
C3	0.000	-1.305	0.358
O4	0.777	2.145	-0.395
O5	-0.777	-2.145	-0.395
H6	-0.645	1.877	1.014
H7	0.645	-1.877	1.014
H8	1.357	1.615	-0.956
H9	-1.357	-1.615	-0.956

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3057	1.3057	2.3905	2.3905	2.1032	2.1032	2.4645	2.4645
C2	1.3057		2.6102	1.3702	3.6160	1.0834	3.3124	1.9143	3.4780
C3	1.3057	2.6102		3.6160	1.3702	3.3124	1.0834	3.4780	1.9143
O4	2.3905	1.3702	3.6160		4.5629	2.0206	4.2639	0.9650	4.3596
O5	2.3905	3.6160	1.3702	4.5629		4.2639	2.0206	4.3596	0.9650
H6	2.1032	1.0834	3.3124	2.0206	4.2639		3.9694	2.8213	4.0722
H7	2.1032	3.3124	1.0834	4.2639	2.0206	3.9694		4.0722	2.8213
H8	2.4645	1.9143	3.4780	0.9650	4.3596	2.8213	4.0722		4.2187
H9	2.4645	3.4780	1.9143	4.3596	0.9650	4.0722	2.8213	4.2187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.577	C1	C2	H6	123.092
C1	C3	O5	126.577	C1	C3	H7	123.092
C2	C1	C3	176.490	C2	O4	H8	108.884
C3	O5	H9	108.884	O4	C2	H6	110.330
O5	C3	H7	110.330

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.696
2	C	-0.465
3	C	-0.465
4	O	-0.352
5	O	-0.352
6	H	0.329
7	H	0.329
8	H	0.140
9	H	0.140

	x	y	z
x	6.074	1.056	0.000
y	1.056	11.884	0.000
z	0.000	0.000	5.829

<r²>	147.843
(<r²>)^1/2	12.159