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	hartrees
Energy at 0K	-267.048625
Energy at 298.15K	-267.052830
HF Energy	-267.048625
Nuclear repulsion energy	152.698216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3780	3639	17.33
2	A	3170	3052	12.23
3	A	1533	1476	27.97
4	A	1313	1264	0.01
5	A	1237	1191	34.76
6	A	962	926	88.82
7	A	941	906	12.33
8	A	568	546	142.49
9	A	511	491	0.94
10	A	340	327	15.29
11	A	128	124	0.02
12	B	3781	3640	24.44
13	B	3169	3050	21.21
14	B	2055	1979	396.50
15	B	1415	1362	91.55
16	B	1282	1234	2.18
17	B	1132	1090	588.90
18	B	878	846	14.04
19	B	631	608	65.57
20	B	540	520	114.06
21	B	155	149	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.308
C2	0.000	1.309	0.353
C3	0.000	-1.309	0.353
O4	0.767	2.153	-0.388
O5	-0.767	-2.153	-0.388
H6	-0.649	1.880	1.012
H7	0.649	-1.880	1.012
H8	1.348	1.626	-0.950
H9	-1.348	-1.626	-0.950

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3096	1.3096	2.3895	2.3895	2.1103	2.1103	2.4587	2.4587
C2	1.3096		2.6176	1.3608	3.6227	1.0875	3.3205	1.9021	3.4830
C3	1.3096	2.6176		3.6227	1.3608	3.3205	1.0875	3.4830	1.9021
O4	2.3895	1.3608	3.6227		4.5717	2.0110	4.2712	0.9648	4.3675
O5	2.3895	3.6227	1.3608	4.5717		4.2712	2.0110	4.3675	0.9648
H6	2.1103	1.0875	3.3205	2.0110	4.2712		3.9784	2.8121	4.0786
H7	2.1103	3.3205	1.0875	4.2712	2.0110	3.9784		4.0786	2.8121
H8	2.4587	1.9021	3.4830	0.9648	4.3675	2.8121	4.0786		4.2246
H9	2.4587	3.4830	1.9021	4.3675	0.9648	4.0786	2.8121	4.2246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.953	C1	C2	H6	123.099
C1	C3	O5	126.953	C1	C3	H7	123.099
C2	C1	C3	176.022	C2	O4	H8	108.542
C3	O5	H9	108.542	O4	C2	H6	109.946
O5	C3	H7	109.946

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3PW91/6-311G*

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	-0.231
2	C	-0.007
3	C	-0.007
4	O	-0.513
5	O	-0.513
6	H	0.234
7	H	0.234
8	H	0.402
9	H	0.402

	x	y	z
x	4.329	0.951	0.000
y	0.951	10.327	0.000
z	0.000	0.000	4.118

<r²>	147.686
(<r²>)^1/2	12.153