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	hartrees
Energy at 0K	-267.098188
Energy at 298.15K	-267.102424
HF Energy	-267.098188
Nuclear repulsion energy	153.060867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3857	3690	32.68
2	A	3186	3048	9.74
3	A	1536	1470	29.40
4	A	1317	1260	0.77
5	A	1235	1182	31.30
6	A	966	924	91.50
7	A	952	911	6.93
8	A	558	534	124.86
9	A	516	493	2.87
10	A	341	326	16.40
11	A	133	127	0.04
12	B	3857	3690	41.35
13	B	3185	3047	15.07
14	B	2072	1983	382.42
15	B	1411	1350	72.18
16	B	1280	1225	2.63
17	B	1139	1090	576.37
18	B	890	851	11.39
19	B	639	611	63.19
20	B	519	497	102.12
21	B	163	156	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.317
C2	0.000	1.307	0.354
C3	0.000	-1.307	0.354
O4	0.769	2.143	-0.392
O5	-0.769	-2.143	-0.392
H6	-0.649	1.876	1.012
H7	0.649	-1.876	1.012
H8	1.341	1.602	-0.944
H9	-1.341	-1.602	-0.944

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3077	1.3077	2.3844	2.3844	2.1034	2.1034	2.4403	2.4403
C2	1.3077		2.6144	1.3586	3.6123	1.0856	3.3149	1.8893	3.4562
C3	1.3077	2.6144		3.6123	1.3586	3.3149	1.0856	3.4562	1.8893
O4	2.3844	1.3586	3.6123		4.5528	2.0135	4.2588	0.9614	4.3332
O5	2.3844	3.6123	1.3586	4.5528		4.2588	2.0135	4.3332	0.9614
H6	2.1034	1.0856	3.3149	2.0135	4.2588		3.9705	2.8040	4.0500
H7	2.1034	3.3149	1.0856	4.2588	2.0135	3.9705		4.0500	2.8040
H8	2.4403	1.8893	3.4562	0.9614	4.3332	2.8040	4.0500		4.1779
H9	2.4403	3.4562	1.8893	4.3332	0.9614	4.0500	2.8040	4.1779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.824	C1	C2	H6	122.741
C1	C3	O5	126.824	C1	C3	H7	122.741
C2	C1	C3	176.799	C2	O4	H8	107.823
C3	O5	H9	107.823	O4	C2	H6	110.434
O5	C3	H7	110.434

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: mPW1PW91/6-311G**

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	-0.255
2	C	0.062
3	C	0.062
4	O	-0.323
5	O	-0.323
6	H	0.141
7	H	0.141
8	H	0.248
9	H	0.248

	x	y	z
x	4.374	0.899	0.000
y	0.899	10.303	0.000
z	0.000	0.000	4.177

<r²>	146.681
(<r²>)^1/2	12.111