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	hartrees
Energy at 0K	-265.591835
Energy at 298.15K	-265.596230
HF Energy	-265.591835
Nuclear repulsion energy	154.028409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4169	3769	66.55
2	A	3374	3051	6.88
3	A	1661	1502	39.75
4	A	1386	1253	1.88
5	A	1326	1199	29.79
6	A	1062	961	33.61
7	A	1042	942	83.09
8	A	588	532	82.40
9	A	513	464	68.66
10	A	360	326	37.09
11	A	149	134	0.05
12	B	4168	3768	82.46
13	B	3374	3051	10.54
14	B	2215	2003	448.10
15	B	1515	1370	107.49
16	B	1360	1230	0.08
17	B	1219	1102	691.95
18	B	984	889	7.00
19	B	697	630	72.73
20	B	472	427	140.71
21	B	185	167	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.317
C2	0.000	1.300	0.354
C3	0.000	-1.300	0.354
O4	0.768	2.123	-0.392
O5	-0.768	-2.123	-0.392
H6	-0.645	1.858	1.008
H7	0.645	-1.858	1.008
H8	1.349	1.625	-0.946
H9	-1.349	-1.625	-0.946

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3007	1.3007	2.3669	2.3669	2.0842	2.0842	2.4614	2.4614
C2	1.3007		2.6003	1.3506	3.5871	1.0745	3.2887	1.9015	3.4740
C3	1.3007	2.6003		3.5871	1.3506	3.2887	1.0745	3.4740	1.9015
O4	2.3669	1.3506	3.5871		4.5162	2.0067	4.2219	0.9448	4.3409
O5	2.3669	3.5871	1.3506	4.5162		4.2219	2.0067	4.3409	0.9448
H6	2.0842	1.0745	3.2887	2.0067	4.2219		3.9329	2.8015	4.0554
H7	2.0842	3.2887	1.0745	4.2219	2.0067	3.9329		4.0554	2.8015
H8	2.4614	1.9015	3.4740	0.9448	4.3409	2.8015	4.0554		4.2247
H9	2.4614	3.4740	1.9015	4.3409	0.9448	4.0554	2.8015	4.2247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.433	C1	C2	H6	122.394
C1	C3	O5	126.433	C1	C3	H7	122.394
C2	C1	C3	176.787	C2	O4	H8	110.626
C3	O5	H9	110.626	O4	C2	H6	111.172
O5	C3	H7	111.172

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: HF/6-31+G**

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	-0.191
2	C	0.105
3	C	0.105
4	O	-0.551
5	O	-0.551
6	H	0.167
7	H	0.167
8	H	0.374
9	H	0.374

	x	y	z
x	4.656	0.630	0.000
y	0.630	10.525	0.000
z	0.000	0.000	4.513

<r²>	145.862
(<r²>)^1/2	12.077