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	hartrees
Energy at 0K	-267.112199
Energy at 298.15K	-267.116461
HF Energy	-267.112199
Nuclear repulsion energy	153.278952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3697	37.23
2	A	3195	3057	5.15
3	A	1535	1469	35.20
4	A	1312	1255	0.50
5	A	1238	1184	30.31
6	A	978	935	55.89
7	A	970	928	38.41
8	A	557	533	80.36
9	A	512	490	20.61
10	A	346	331	19.39
11	A	135	129	0.01
12	B	3864	3697	46.88
13	B	3195	3056	8.29
14	B	2075	1985	382.01
15	B	1413	1352	73.25
16	B	1282	1226	1.95
17	B	1132	1083	583.35
18	B	911	871	13.48
19	B	647	619	51.36
20	B	496	475	89.68
21	B	173	165	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.329
C2	0.000	1.303	0.360
C3	0.000	-1.303	0.360
O4	0.778	2.122	-0.401
O5	-0.778	-2.122	-0.401
H6	-0.643	1.880	1.011
H7	0.643	-1.880	1.011
H8	1.346	1.576	-0.949
H9	-1.346	-1.576	-0.949

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3029	1.3029	2.3751	2.3751	2.1011	2.1011	2.4344	2.4344
C2	1.3029		2.6050	1.3620	3.5935	1.0823	3.3117	1.8969	3.4363
C3	1.3029	2.6050		3.5935	1.3620	3.3117	1.0823	3.4363	1.8969
O4	2.3751	1.3620	3.5935		4.5208	2.0173	4.2466	0.9604	4.2995
O5	2.3751	3.5935	1.3620	4.5208		4.2466	2.0173	4.2995	0.9604
H6	2.1011	1.0823	3.3117	2.0173	4.2466		3.9740	2.8088	4.0351
H7	2.1011	3.3117	1.0823	4.2466	2.0173	3.9740		4.0351	2.8088
H8	2.4344	1.8969	3.4363	0.9604	4.2995	2.8088	4.0351		4.1443
H9	2.4344	3.4363	1.8969	4.2995	0.9604	4.0351	2.8088	4.1443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.052	C1	C2	H6	123.229
C1	C3	O5	126.052	C1	C3	H7	123.229
C2	C1	C3	177.261	C2	O4	H8	108.290
C3	O5	H9	108.290	O4	C2	H6	110.718
O5	C3	H7	110.718

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.554
2	C	-0.407
3	C	-0.407
4	O	-0.362
5	O	-0.362
6	H	0.345
7	H	0.345
8	H	0.146
9	H	0.146

	x	y	z
x	5.912	0.930	0.000
y	0.930	11.488	0.000
z	0.000	0.000	5.709

<r²>	146.078
(<r²>)^1/2	12.086