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	hartrees
Energy at 0K	-267.083703
Energy at 298.15K	-267.087881
HF Energy	-267.083703
Nuclear repulsion energy	152.121069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3715	3559	17.82
2	A	3184	3050	11.60
3	A	1539	1475	27.06
4	A	1312	1257	0.05
5	A	1239	1187	31.13
6	A	961	920	84.31
7	A	940	900	7.15
8	A	553	530	124.22
9	A	516	495	3.43
10	A	336	322	15.06
11	A	132	126	0.06
12	B	3715	3559	23.99
13	B	3183	3049	23.33
14	B	2064	1978	360.44
15	B	1422	1362	95.46
16	B	1285	1231	1.82
17	B	1119	1072	533.30
18	B	875	838	10.64
19	B	632	605	48.10
20	B	522	500	109.44
21	B	164	157	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.332
C2	0.000	1.312	0.359
C3	0.000	-1.312	0.359
O4	0.777	2.149	-0.401
O5	-0.777	-2.149	-0.401
H6	-0.645	1.899	1.011
H7	0.645	-1.899	1.011
H8	1.355	1.596	-0.953
H9	-1.355	-1.596	-0.953

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3125	1.3125	2.3996	2.3996	2.1169	2.1169	2.4567	2.4567
C2	1.3125		2.6246	1.3712	3.6276	1.0884	3.3394	1.9074	3.4662
C3	1.3125	2.6246		3.6276	1.3712	3.3394	1.0884	3.4662	1.9074
O4	2.3996	1.3712	3.6276		4.5696	2.0187	4.2887	0.9725	4.3440
O5	2.3996	3.6276	1.3712	4.5696		4.2887	2.0187	4.3440	0.9725
H6	2.1169	1.0884	3.3394	2.0187	4.2887		4.0107	2.8193	4.0710
H7	2.1169	3.3394	1.0884	4.2887	2.0187	4.0107		4.0710	2.8193
H8	2.4567	1.9074	3.4662	0.9725	4.3440	2.8193	4.0710		4.1869
H9	2.4567	3.4662	1.9074	4.3440	0.9725	4.0710	2.8193	4.1869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.782	C1	C2	H6	123.428
C1	C3	O5	126.782	C1	C3	H7	123.428
C2	C1	C3	177.688	C2	O4	H8	107.739
C3	O5	H9	107.739	O4	C2	H6	109.790
O5	C3	H7	109.790

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3LYPultrafine/6-31G*

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	0.135
2	C	-0.067
3	C	-0.067
4	O	-0.566
5	O	-0.566
6	H	0.164
7	H	0.164
8	H	0.401
9	H	0.401

	x	y	z
x	3.962	0.905	0.000
y	0.905	10.089	0.000
z	0.000	0.000	3.773

<r²>	147.803
(<r²>)^1/2	12.157