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	hartrees
Energy at 0K	-265.617552
Energy at 298.15K	-265.621941
HF Energy	-265.617552
Nuclear repulsion energy	153.693328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4151	3780	64.37
2	A	3359	3059	5.35
3	A	1651	1503	42.03
4	A	1390	1266	0.03
5	A	1317	1200	26.78
6	A	1055	960	32.45
7	A	1034	942	72.40
8	A	583	531	52.82
9	A	504	459	56.17
10	A	358	326	36.33
11	A	149	135	0.02
12	B	4150	3779	78.89
13	B	3359	3059	8.15
14	B	2213	2015	435.05
15	B	1510	1375	114.17
16	B	1362	1241	1.19
17	B	1205	1097	631.23
18	B	977	890	10.89
19	B	693	631	55.74
20	B	461	419	112.04
21	B	185	169	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.303	0.354
C3	0.000	-1.303	0.354
O4	0.769	2.130	-0.392
O5	-0.769	-2.130	-0.392
H6	-0.649	1.859	1.014
H7	0.649	-1.859	1.014
H8	1.346	1.627	-0.945
H9	-1.346	-1.627	-0.945

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3037	1.3037	2.3729	2.3729	2.0889	2.0889	2.4590	2.4590
C2	1.3037		2.6063	1.3534	3.5968	1.0796	3.2945	1.8982	3.4760
C3	1.3037	2.6063		3.5968	1.3534	3.2945	1.0796	3.4760	1.8982
O4	2.3729	1.3534	3.5968		4.5298	2.0153	4.2311	0.9446	4.3469
O5	2.3729	3.5968	1.3534	4.5298		4.2311	2.0153	4.3469	0.9446
H6	2.0889	1.0796	3.2945	2.0153	4.2311		3.9376	2.8056	4.0581
H7	2.0889	3.2945	1.0796	4.2311	2.0153	3.9376		4.0581	2.8056
H8	2.4590	1.8982	3.4760	0.9446	4.3469	2.8056	4.0581		4.2232
H9	2.4590	3.4760	1.8982	4.3469	0.9446	4.0581	2.8056	4.2232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.495	C1	C2	H6	122.154
C1	C3	O5	126.495	C1	C3	H7	122.154
C2	C1	C3	176.638	C2	O4	H8	110.106
C3	O5	H9	110.106	O4	C2	H6	111.350
O5	C3	H7	111.350

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: HF/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	-0.692
2	C	1.147
3	C	1.147
4	O	-0.675
5	O	-0.675
6	H	-0.255
7	H	-0.255
8	H	0.128
9	H	0.128

	x	y	z
x	5.403	0.668	0.000
y	0.668	10.961	0.000
z	0.000	0.000	5.258

<r²>	146.313
(<r²>)^1/2	12.096