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	hartrees
Energy at 0K	-266.850481
Energy at 298.15K	-266.854711
HF Energy	-266.850481
Nuclear repulsion energy	152.975961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3655	19.35
2	A	3187	3054	11.64
3	A	1546	1482	30.32
4	A	1325	1270	0.06
5	A	1243	1191	35.10
6	A	971	931	86.76
7	A	948	908	13.53
8	A	572	548	144.93
9	A	515	494	0.77
10	A	342	328	15.83
11	A	129	124	0.02
12	B	3813	3655	26.98
13	B	3185	3053	19.93
14	B	2073	1987	408.37
15	B	1420	1361	94.29
16	B	1289	1235	1.35
17	B	1151	1103	592.27
18	B	885	849	13.25
19	B	636	609	68.09
20	B	543	520	114.59
21	B	156	150	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.310
C2	0.000	1.308	0.352
C3	0.000	-1.308	0.352
O4	0.766	2.148	-0.388
O5	-0.766	-2.148	-0.388
H6	-0.650	1.879	1.011
H7	0.650	-1.879	1.011
H8	1.346	1.619	-0.947
H9	-1.346	-1.619	-0.947

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3088	1.3088	2.3847	2.3847	2.1083	2.1083	2.4520	2.4520
C2	1.3088		2.6163	1.3567	3.6164	1.0874	3.3188	1.8965	3.4740
C3	1.3088	2.6163		3.6164	1.3567	3.3188	1.0874	3.4740	1.8965
O4	2.3847	1.3567	3.6164		4.5605	2.0091	4.2646	0.9631	4.3546
O5	2.3847	3.6164	1.3567	4.5605		4.2646	2.0091	4.3546	0.9631
H6	2.1083	1.0874	3.3188	2.0091	4.2646		3.9764	2.8081	4.0689
H7	2.1083	3.3188	1.0874	4.2646	2.0091	3.9764		4.0689	2.8081
H8	2.4520	1.8965	3.4740	0.9631	4.3546	2.8081	4.0689		4.2110
H9	2.4520	3.4740	1.8965	4.3546	0.9631	4.0689	2.8081	4.2110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.922	C1	C2	H6	122.985
C1	C3	O5	126.922	C1	C3	H7	122.985
C2	C1	C3	176.276	C2	O4	H8	108.484
C3	O5	H9	108.484	O4	C2	H6	110.092
O5	C3	H7	110.092

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBE1PBE/6-311G*

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	-0.235
2	C	-0.009
3	C	-0.009
4	O	-0.515
5	O	-0.515
6	H	0.237
7	H	0.237
8	H	0.404
9	H	0.404

	x	y	z
x	4.314	0.928	0.000
y	0.928	10.261	0.000
z	0.000	0.000	4.103

<r²>	147.187
(<r²>)^1/2	12.132