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	hartrees
Energy at 0K	-266.903305
Energy at 298.15K	-266.907500
HF Energy	-266.903305
Nuclear repulsion energy	153.113481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3832	3685	37.20
2	A	3177	3054	4.80
3	A	1522	1463	32.84
4	A	1304	1254	0.98
5	A	1225	1178	26.45
6	A	962	925	77.86
7	A	946	909	14.28
8	A	551	530	86.75
9	A	507	488	12.53
10	A	337	324	19.47
11	A	132	127	0.00
12	B	3832	3685	47.24
13	B	3176	3053	8.14
14	B	2063	1984	392.74
15	B	1398	1344	70.85
16	B	1266	1217	4.63
17	B	1127	1084	578.68
18	B	881	847	13.66
19	B	638	613	53.81
20	B	496	477	86.75
21	B	160	154	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.305	0.355
C3	0.000	-1.305	0.355
O4	0.771	2.139	-0.392
O5	-0.771	-2.139	-0.392
H6	-0.649	1.871	1.015
H7	0.649	-1.871	1.015
H8	1.346	1.606	-0.949
H9	-1.346	-1.606	-0.949

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3058	1.3058	2.3811	2.3811	2.1009	2.1009	2.4466	2.4466
C2	1.3058		2.6103	1.3594	3.6078	1.0855	3.3083	1.8980	3.4619
C3	1.3058	2.6103		3.6078	1.3594	3.3083	1.0855	3.4619	1.8980
O4	2.3811	1.3594	3.6078		4.5478	2.0175	4.2518	0.9623	4.3378
O5	2.3811	3.6078	1.3594	4.5478		4.2518	2.0175	4.3378	0.9623
H6	2.1009	1.0855	3.3083	2.0175	4.2518		3.9608	2.8128	4.0534
H7	2.1009	3.3083	1.0855	4.2518	2.0175	3.9608		4.0534	2.8128
H8	2.4466	1.8980	3.4619	0.9623	4.3378	2.8128	4.0534		4.1907
H9	2.4466	3.4619	1.8980	4.3378	0.9623	4.0534	2.8128	4.1907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.604	C1	C2	H6	122.674
C1	C3	O5	126.604	C1	C3	H7	122.674
C2	C1	C3	176.439	C2	O4	H8	108.461
C3	O5	H9	108.461	O4	C2	H6	110.721
O5	C3	H7	110.721

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBE1PBE/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	0.538
2	C	-0.450
3	C	-0.450
4	O	-0.325
5	O	-0.325
6	H	0.360
7	H	0.360
8	H	0.146
9	H	0.146

	x	y	z
x	5.954	0.990	0.000
y	0.990	11.646	0.000
z	0.000	0.000	5.725

<r²>	146.792
(<r²>)^1/2	12.116