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	hartrees
Energy at 0K	-267.157605
Energy at 298.15K	-267.161794
HF Energy	-267.157605
Nuclear repulsion energy	152.404691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3624	14.18
2	A	3161	3054	12.79
3	A	1526	1474	26.14
4	A	1304	1260	0.31
5	A	1235	1193	32.94
6	A	955	923	94.16
7	A	939	907	7.78
8	A	562	543	139.41
9	A	510	493	0.11
10	A	337	326	15.07
11	A	129	124	0.00
12	B	3751	3624	21.38
13	B	3159	3053	22.87
14	B	2043	1974	395.38
15	B	1416	1369	92.92
16	B	1281	1238	6.39
17	B	1110	1072	577.64
18	B	877	847	13.38
19	B	631	609	62.01
20	B	533	515	110.08
21	B	156	151	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.309	0.355
C3	0.000	-1.309	0.355
O4	0.773	2.154	-0.391
O5	-0.773	-2.154	-0.391
H6	-0.647	1.886	1.010
H7	0.647	-1.886	1.010
H8	1.357	1.626	-0.953
H9	-1.357	-1.626	-0.953

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3092	1.3092	2.3949	2.3949	2.1118	2.1118	2.4675	2.4675
C2	1.3092		2.6171	1.3674	3.6255	1.0867	3.3246	1.9108	3.4872
C3	1.3092	2.6171		3.6255	1.3674	3.3246	1.0867	3.4872	1.9108
O4	2.3949	1.3674	3.6255		4.5772	2.0131	4.2782	0.9667	4.3746
O5	2.3949	3.6255	1.3674	4.5772		4.2782	2.0131	4.3746	0.9667
H6	2.1118	1.0867	3.3246	2.0131	4.2782		3.9878	2.8167	4.0852
H7	2.1118	3.3246	1.0867	4.2782	2.0131	3.9878		4.0852	2.8167
H8	2.4675	1.9108	3.4872	0.9667	4.3746	2.8167	4.0852		4.2347
H9	2.4675	3.4872	1.9108	4.3746	0.9667	4.0852	2.8167	4.2347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.941	C1	C2	H6	123.362
C1	C3	O5	126.941	C1	C3	H7	123.362
C2	C1	C3	176.434	C2	O4	H8	108.680
C3	O5	H9	108.680	O4	C2	H6	109.696
O5	C3	H7	109.696

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3LYP/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	-0.201
2	C	-0.008
3	C	-0.008
4	O	-0.505
5	O	-0.505
6	H	0.223
7	H	0.223
8	H	0.390
9	H	0.390

	x	y	z
x	4.392	0.986	0.000
y	0.986	10.402	0.000
z	0.000	0.000	4.159

<r²>	148.200
(<r²>)^1/2	12.174