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	hartrees
Energy at 0K	-263.259555
Energy at 298.15K	-263.263342
HF Energy	-263.259555
Nuclear repulsion energy	148.544258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3575	3266	5.91
2	A	3315	3029	0.39
3	A	1607	1469	11.25
4	A	1411	1289	0.01
5	A	1227	1121	10.67
6	A	953	871	46.60
7	A	936	855	3.11
8	A	566	517	61.31
9	A	510	466	5.48
10	A	321	293	4.74
11	A	118	108	0.00
12	B	3575	3266	49.93
13	B	3317	3030	0.45
14	B	2099	1917	312.97
15	B	1501	1371	62.74
16	B	1342	1226	13.99
17	B	1119	1022	139.64
18	B	860	785	20.00
19	B	586	535	14.17
20	B	559	511	58.39
21	B	154	141	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.398
C2	0.000	1.327	0.380
C3	0.000	-1.327	0.380
O4	0.820	2.162	-0.441
O5	-0.820	-2.162	-0.441
H6	-0.648	1.967	1.019
H7	0.648	-1.967	1.019
H8	1.375	1.457	-0.965
H9	-1.375	-1.457	-0.965

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3275	1.3275	2.4594	2.4594	2.1623	2.1623	2.4230	2.4230
C2	1.3275		2.6548	1.4291	3.6770	1.1122	3.4179	1.9279	3.3845
C3	1.3275	2.6548		3.6770	1.4291	3.4179	1.1122	3.3845	1.9279
O4	2.4594	1.4291	3.6770		4.6238	2.0792	4.3829	1.0389	4.2648
O5	2.4594	3.6770	1.4291	4.6238		4.3829	2.0792	4.2648	1.0389
H6	2.1623	1.1122	3.4179	2.0792	4.3829		4.1422	2.8789	4.0239
H7	2.1623	3.4179	1.1122	4.3829	2.0792	4.1422		4.0239	2.8789
H8	2.4230	1.9279	3.3845	1.0389	4.2648	2.8789	4.0239		4.0074
H9	2.4230	3.3845	1.9279	4.2648	1.0389	4.0239	2.8789	4.0074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.251	C1	C2	H6	124.586
C1	C3	O5	126.251	C1	C3	H7	124.586
C2	C1	C3	178.495	C2	O4	H8	101.565
C3	O5	H9	101.565	O4	C2	H6	109.163
O5	C3	H7	109.163

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBEPBE/STO-3G

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	-0.131
2	C	-0.040
3	C	-0.040
4	O	-0.181
5	O	-0.181
6	H	0.089
7	H	0.089
8	H	0.197
9	H	0.197

	x	y	z
x	2.372	0.909	0.000
y	0.909	7.429	0.000
z	0.000	0.000	2.163

<r²>	149.542
(<r²>)^1/2	12.229