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	hartrees
Energy at 0K	-266.811609
Energy at 298.15K	-266.815669
HF Energy	-266.811609
Nuclear repulsion energy	151.711419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3623	15.36
2	A	3086	3054	10.18
3	A	1473	1458	22.69
4	A	1276	1263	0.33
5	A	1188	1176	26.97
6	A	921	911	70.32
7	A	897	888	9.83
8	A	551	546	93.05
9	A	498	493	1.26
10	A	324	320	12.35
11	A	119	118	0.00
12	B	3662	3624	20.55
13	B	3085	3053	19.21
14	B	2003	1982	336.35
15	B	1363	1349	74.99
16	B	1235	1222	1.82
17	B	1083	1072	469.18
18	B	837	829	14.27
19	B	602	596	43.14
20	B	528	523	78.55
21	B	144	143	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.327
C2	0.000	1.317	0.358
C3	0.000	-1.317	0.358
O4	0.777	2.158	-0.400
O5	-0.777	-2.158	-0.400
H6	-0.651	1.906	1.015
H7	0.651	-1.906	1.015
H8	1.349	1.590	-0.949
H9	-1.349	-1.590	-0.949

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3170	1.3170	2.4062	2.4062	2.1280	2.1280	2.4452	2.4452
C2	1.3170		2.6333	1.3736	3.6403	1.0964	3.3524	1.8987	3.4613
C3	1.3170	2.6333		3.6403	1.3736	3.3524	1.0964	3.4613	1.8987
O4	2.4062	1.3736	3.6403		4.5874	2.0262	4.3049	0.9753	4.3443
O5	2.4062	3.6403	1.3736	4.5874		4.3049	2.0262	4.3443	0.9753
H6	2.1280	1.0964	3.3524	2.0262	4.3049		4.0274	2.8212	4.0706
H7	2.1280	3.3524	1.0964	4.3049	2.0262	4.0274		4.0706	2.8212
H8	2.4452	1.8987	3.4613	0.9753	4.3443	2.8212	4.0706		4.1707
H9	2.4452	3.4613	1.8987	4.3443	0.9753	4.0706	2.8212	4.1707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.823	C1	C2	H6	123.447
C1	C3	O5	126.823	C1	C3	H7	123.447
C2	C1	C3	177.309	C2	O4	H8	106.633
C3	O5	H9	106.633	O4	C2	H6	109.729
O5	C3	H7	109.729

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.068
2	C	-0.126
3	C	-0.126
4	O	-0.335
5	O	-0.335
6	H	0.135
7	H	0.135
8	H	0.292
9	H	0.292

	x	y	z
x	4.630	1.007	0.000
y	1.007	10.688	0.000
z	0.000	0.000	4.425

<r²>	148.260
(<r²>)^1/2	12.176