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	hartrees
Energy at 0K	-266.891707
Energy at 298.15K	-266.895940
HF Energy	-266.891707
Nuclear repulsion energy	153.001715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3845	3692	32.00
2	A	3178	3052	9.70
3	A	1534	1473	29.47
4	A	1316	1264	0.66
5	A	1232	1184	31.27
6	A	965	926	88.07
7	A	948	911	10.07
8	A	560	537	125.21
9	A	516	495	1.57
10	A	341	327	15.87
11	A	132	127	0.04
12	B	3845	3693	40.60
13	B	3177	3051	15.10
14	B	2070	1988	385.16
15	B	1408	1352	72.77
16	B	1278	1227	2.97
17	B	1139	1094	572.88
18	B	887	852	11.70
19	B	638	613	63.67
20	B	522	502	100.09
21	B	162	155	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.317
C2	0.000	1.308	0.353
C3	0.000	-1.308	0.353
O4	0.769	2.144	-0.392
O5	-0.769	-2.144	-0.392
H6	-0.650	1.877	1.013
H7	0.650	-1.877	1.013
H8	1.341	1.601	-0.944
H9	-1.341	-1.601	-0.944

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3083	1.3083	2.3852	2.3852	2.1051	2.1051	2.4399	2.4399
C2	1.3083		2.6156	1.3586	3.6139	1.0869	3.3170	1.8891	3.4563
C3	1.3083	2.6156		3.6139	1.3586	3.3170	1.0869	3.4563	1.8891
O4	2.3852	1.3586	3.6139		4.5548	2.0144	4.2611	0.9624	4.3338
O5	2.3852	3.6139	1.3586	4.5548		4.2611	2.0144	4.3338	0.9624
H6	2.1051	1.0869	3.3170	2.0144	4.2611		3.9734	2.8053	4.0509
H7	2.1051	3.3170	1.0869	4.2611	2.0144	3.9734		4.0509	2.8053
H8	2.4399	1.8891	3.4563	0.9624	4.3338	2.8053	4.0509		4.1774
H9	2.4399	3.4563	1.8891	4.3338	0.9624	4.0509	2.8053	4.1774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.838	C1	C2	H6	122.743
C1	C3	O5	126.838	C1	C3	H7	122.743
C2	C1	C3	176.781	C2	O4	H8	107.737
C3	O5	H9	107.737	O4	C2	H6	110.418
O5	C3	H7	110.418

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: HSEh1PBE/6-311G**

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	-0.247
2	C	0.052
3	C	0.052
4	O	-0.316
5	O	-0.316
6	H	0.142
7	H	0.142
8	H	0.246
9	H	0.246

	x	y	z
x	4.399	0.911	0.000
y	0.911	10.345	0.000
z	0.000	0.000	4.197

<r²>	146.810
(<r²>)^1/2	12.116