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	hartrees
Energy at 0K	-266.901032
Energy at 298.15K	-266.905217
HF Energy	-266.901032
Nuclear repulsion energy	150.905169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3504	11.15
2	A	3232	3095	7.70
3	A	1496	1433	18.67
4	A	1309	1254	0.21
5	A	1237	1184	28.11
6	A	968	927	41.31
7	A	932	893	80.46
8	A	551	527	168.93
9	A	508	486	14.94
10	A	337	323	19.36
11	A	133	127	0.34
12	B	3659	3504	24.75
13	B	3232	3095	16.01
14	B	2086	1998	293.75
15	B	1406	1347	52.62
16	B	1281	1226	7.79
17	B	1060	1015	536.72
18	B	899	861	16.13
19	B	625	598	65.95
20	B	517	495	151.94
21	B	169	162	3.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.342
C2	0.000	1.313	0.367
C3	0.000	-1.313	0.367
O4	0.790	2.160	-0.407
O5	-0.790	-2.160	-0.407
H6	-0.637	1.911	1.010
H7	0.637	-1.911	1.010
H8	1.394	1.650	-0.982
H9	-1.394	-1.650	-0.982

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3136	1.3136	2.4188	2.4188	2.1221	2.1221	2.5329	2.5329
C2	1.3136		2.6268	1.3924	3.6454	1.0846	3.3488	1.9680	3.5414
C3	1.3136	2.6268		3.6454	1.3924	3.3488	1.0846	3.5414	1.9680
O4	2.4188	1.3924	3.6454		4.6004	2.0258	4.3133	0.9777	4.4291
O5	2.4188	3.6454	1.3924	4.6004		4.3133	2.0258	4.4291	0.9777
H6	2.1221	1.0846	3.3488	2.0258	4.3133		4.0279	2.8561	4.1496
H7	2.1221	3.3488	1.0846	4.3133	2.0258	4.0279		4.1496	2.8561
H8	2.5329	1.9680	3.5414	0.9777	4.4291	2.8561	4.1496		4.3196
H9	2.5329	3.5414	1.9680	4.4291	0.9777	4.1496	2.8561	4.3196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.703	C1	C2	H6	124.186
C1	C3	O5	126.703	C1	C3	H7	124.186
C2	C1	C3	177.816	C2	O4	H8	111.059
C3	O5	H9	111.059	O4	C2	H6	109.111
O5	C3	H7	109.111

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3PW91/6-31G

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	0.022
2	C	-0.015
3	C	-0.015
4	O	-0.584
5	O	-0.584
6	H	0.204
7	H	0.204
8	H	0.384
9	H	0.384

	x	y	z
x	3.746	1.026	0.000
y	1.026	10.052	0.000
z	0.000	0.000	3.525

<r²>	150.383
(<r²>)^1/2	12.263