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	hartrees
Energy at 0K	-266.784118
Energy at 298.15K	-266.788334
HF Energy	-266.784118
Nuclear repulsion energy	152.665921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3604	25.84
2	A	3210	3060	10.22
3	A	1558	1485	30.06
4	A	1332	1270	0.69
5	A	1245	1187	31.42
6	A	974	929	80.57
7	A	950	905	10.86
8	A	560	533	133.71
9	A	520	495	1.11
10	A	340	324	16.67
11	A	130	124	0.01
12	B	3781	3604	33.56
13	B	3209	3059	19.93
14	B	2092	1994	372.36
15	B	1424	1357	94.16
16	B	1294	1233	2.08
17	B	1155	1101	549.03
18	B	884	843	11.18
19	B	636	606	54.16
20	B	527	503	115.21
21	B	160	153	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.322
C2	0.000	1.311	0.355
C3	0.000	-1.311	0.355
O4	0.769	2.146	-0.395
O5	-0.769	-2.146	-0.395
H6	-0.649	1.888	1.011
H7	0.649	-1.888	1.011
H8	1.346	1.597	-0.947
H9	-1.346	-1.597	-0.947

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3117	1.3117	2.3900	2.3900	2.1125	2.1125	2.4439	2.4439
C2	1.3117		2.6226	1.3607	3.6207	1.0885	3.3301	1.8944	3.4593
C3	1.3117	2.6226		3.6207	1.3607	3.3301	1.0885	3.4593	1.8944
O4	2.3900	1.3607	3.6207		4.5600	2.0138	4.2743	0.9689	4.3352
O5	2.3900	3.6207	1.3607	4.5600		4.2743	2.0138	4.3352	0.9689
H6	2.1125	1.0885	3.3301	2.0138	4.2743		3.9938	2.8105	4.0581
H7	2.1125	3.3301	1.0885	4.2743	2.0138	3.9938		4.0581	2.8105
H8	2.4439	1.8944	3.4593	0.9689	4.3352	2.8105	4.0581		4.1777
H9	2.4439	3.4593	1.8944	4.3352	0.9689	4.0581	2.8105	4.1777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.832	C1	C2	H6	123.048
C1	C3	O5	126.832	C1	C3	H7	123.048
C2	C1	C3	177.086	C2	O4	H8	107.625
C3	O5	H9	107.625	O4	C2	H6	110.118
O5	C3	H7	110.118

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBE1PBE/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	0.062
2	C	-0.062
3	C	-0.062
4	O	-0.582
5	O	-0.582
6	H	0.194
7	H	0.194
8	H	0.419
9	H	0.419

	x	y	z
x	3.904	0.869	0.000
y	0.869	10.001	0.000
z	0.000	0.000	3.725

<r²>	147.054
(<r²>)^1/2	12.127