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	hartrees
Energy at 0K	-266.839876
Energy at 298.15K	-266.844028
HF Energy	-266.839876
Nuclear repulsion energy	152.368203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3832	3685	36.26
2	A	3196	3073	4.98
3	A	1524	1465	33.45
4	A	1304	1254	0.70
5	A	1223	1176	24.57
6	A	964	927	75.90
7	A	944	908	16.87
8	A	540	520	92.79
9	A	503	484	6.89
10	A	338	325	17.11
11	A	126	121	0.01
12	B	3832	3685	45.45
13	B	3196	3073	8.17
14	B	2077	1997	402.74
15	B	1394	1341	77.38
16	B	1261	1213	3.82
17	B	1132	1089	567.62
18	B	881	847	16.56
19	B	629	605	51.85
20	B	496	477	88.69
21	B	149	143	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.303
C2	0.000	1.314	0.355
C3	0.000	-1.314	0.355
O4	0.771	2.156	-0.389
O5	-0.771	-2.156	-0.389
H6	-0.655	1.877	1.022
H7	0.655	-1.877	1.022
H8	1.346	1.624	-0.952
H9	-1.346	-1.624	-0.952

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3146	1.3146	2.3923	2.3923	2.1144	2.1144	2.4544	2.4544
C2	1.3146		2.6272	1.3630	3.6315	1.0919	3.3253	1.9015	3.4854
C3	1.3146	2.6272		3.6315	1.3630	3.3253	1.0919	3.4854	1.9015
O4	2.3923	1.3630	3.6315		4.5799	2.0255	4.2749	0.9649	4.3689
O5	2.3923	3.6315	1.3630	4.5799		4.2749	2.0255	4.3689	0.9649
H6	2.1144	1.0919	3.3253	2.0255	4.2749		3.9770	2.8223	4.0784
H7	2.1144	3.3253	1.0919	4.2749	2.0255	3.9770		4.0784	2.8223
H8	2.4544	1.9015	3.4854	0.9649	4.3689	2.8223	4.0784		4.2181
H9	2.4544	3.4854	1.9015	4.3689	0.9649	4.0784	2.8223	4.2181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.610	C1	C2	H6	122.678
C1	C3	O5	126.610	C1	C3	H7	122.678
C2	C1	C3	175.501	C2	O4	H8	108.320
C3	O5	H9	108.320	O4	C2	H6	110.709
O5	C3	H7	110.709

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBE1PBE/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	-0.379
2	C	0.945
3	C	0.945
4	O	-0.502
5	O	-0.502
6	H	-0.380
7	H	-0.380
8	H	0.126
9	H	0.126

	x	y	z
x	5.933	0.999	0.000
y	0.999	11.774	0.000
z	0.000	0.000	5.696

<r²>	148.444
(<r²>)^1/2	12.184