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	hartrees
Energy at 0K	-266.708105
Energy at 298.15K	-266.712169
HF Energy	-266.708105
Nuclear repulsion energy	149.684292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3484	3436	2.46
2	A	3148	3104	8.31
3	A	1447	1427	15.82
4	A	1271	1253	0.00
5	A	1199	1183	26.88
6	A	923	910	54.51
7	A	894	881	61.52
8	A	550	542	156.15
9	A	493	486	0.02
10	A	321	316	13.99
11	A	124	123	0.22
12	B	3484	3436	14.66
13	B	3148	3104	19.86
14	B	2019	1991	293.46
15	B	1369	1351	51.77
16	B	1244	1227	8.99
17	B	1013	999	476.83
18	B	861	849	22.47
19	B	597	588	63.04
20	B	530	522	119.11
21	B	156	154	2.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.347
C2	0.000	1.322	0.369
C3	0.000	-1.322	0.369
O4	0.797	2.178	-0.411
O5	-0.797	-2.178	-0.411
H6	-0.639	1.933	1.014
H7	0.639	-1.933	1.014
H8	1.398	1.639	-0.985
H9	-1.398	-1.639	-0.985

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3226	1.3226	2.4402	2.4402	2.1420	2.1420	2.5328	2.5328
C2	1.3226		2.6449	1.4059	3.6741	1.0933	3.3794	1.9724	3.5437
C3	1.3226	2.6449		3.6741	1.4059	3.3794	1.0933	3.5437	1.9724
O4	2.4402	1.4059	3.6741		4.6390	2.0371	4.3539	0.9914	4.4405
O5	2.4402	3.6741	1.4059	4.6390		4.3539	2.0371	4.4405	0.9914
H6	2.1420	1.0933	3.3794	2.0371	4.3539		4.0714	2.8689	4.1627
H7	2.1420	3.3794	1.0933	4.3539	2.0371	4.0714		4.1627	2.8689
H8	2.5328	1.9724	3.5437	0.9914	4.4405	2.8689	4.1627		4.3083
H9	2.5328	3.5437	1.9724	4.4405	0.9914	4.1627	2.8689	4.3083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.820	C1	C2	H6	124.629
C1	C3	O5	126.820	C1	C3	H7	124.629
C2	C1	C3	178.063	C2	O4	H8	109.511
C3	O5	H9	109.511	O4	C2	H6	108.550
O5	C3	H7	108.550

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBEPBE/6-31G

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	0.095
2	C	-0.071
3	C	-0.071
4	O	-0.526
5	O	-0.526
6	H	0.186
7	H	0.186
8	H	0.364
9	H	0.364

	x	y	z
x	4.008	1.203	0.000
y	1.203	10.506	0.000
z	0.000	0.000	3.733

<r²>	152.330
(<r²>)^1/2	12.342