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	hartrees
Energy at 0K	-267.013300
Energy at 298.15K	-267.017503
HF Energy	-267.013300
Nuclear repulsion energy	152.693875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3592	26.11
2	A	3216	3050	10.54
3	A	1559	1478	29.32
4	A	1331	1263	0.71
5	A	1249	1184	31.54
6	A	975	924	83.04
7	A	953	904	9.03
8	A	558	529	133.02
9	A	520	493	2.31
10	A	340	322	17.08
11	A	131	124	0.02
12	B	3788	3592	33.87
13	B	3215	3049	20.74
14	B	2091	1983	368.96
15	B	1428	1354	93.66
16	B	1295	1228	0.97
17	B	1152	1092	553.52
18	B	886	841	11.03
19	B	637	604	53.55
20	B	525	498	116.29
21	B	162	153	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.322
C2	0.000	1.310	0.355
C3	0.000	-1.310	0.355
O4	0.770	2.146	-0.395
O5	-0.770	-2.146	-0.395
H6	-0.648	1.887	1.010
H7	0.648	-1.887	1.010
H8	1.347	1.599	-0.947
H9	-1.347	-1.599	-0.947

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3109	1.3109	2.3897	2.3897	2.1109	2.1109	2.4460	2.4460
C2	1.3109		2.6210	1.3614	3.6194	1.0870	3.3280	1.8960	3.4606
C3	1.3109	2.6210		3.6194	1.3614	3.3280	1.0870	3.4606	1.8960
O4	2.3897	1.3614	3.6194		4.5589	2.0129	4.2726	0.9680	4.3366
O5	2.3897	3.6194	1.3614	4.5589		4.2726	2.0129	4.3366	0.9680
H6	2.1109	1.0870	3.3280	2.0129	4.2726		3.9913	2.8099	4.0589
H7	2.1109	3.3280	1.0870	4.2726	2.0129	3.9913		4.0589	2.8099
H8	2.4460	1.8960	3.4606	0.9680	4.3366	2.8099	4.0589		4.1813
H9	2.4460	3.4606	1.8960	4.3366	0.9680	4.0589	2.8099	4.1813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.818	C1	C2	H6	123.085
C1	C3	O5	126.818	C1	C3	H7	123.085
C2	C1	C3	177.104	C2	O4	H8	107.773
C3	O5	H9	107.773	O4	C2	H6	110.095
O5	C3	H7	110.095

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: mPW1PW91/6-31G*

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	0.069
2	C	-0.063
3	C	-0.063
4	O	-0.586
5	O	-0.586
6	H	0.194
7	H	0.194
8	H	0.419
9	H	0.419

	x	y	z
x	3.885	0.866	0.000
y	0.866	9.982	0.000
z	0.000	0.000	3.709

<r²>	146.978
(<r²>)^1/2	12.123