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	hartrees
Energy at 0K	-266.980397
Energy at 298.15K	-266.984576
HF Energy	-266.980397
Nuclear repulsion energy	152.375275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3590	22.73
2	A	3194	3055	11.27
3	A	1545	1478	27.89
4	A	1321	1264	0.54
5	A	1241	1187	31.47
6	A	966	924	81.91
7	A	942	902	10.18
8	A	556	532	132.00
9	A	516	493	0.87
10	A	338	323	16.33
11	A	130	124	0.02
12	B	3753	3590	29.80
13	B	3193	3054	22.48
14	B	2074	1984	363.55
15	B	1419	1358	92.25
16	B	1286	1230	0.53
17	B	1138	1089	547.82
18	B	877	839	11.77
19	B	631	604	52.23
20	B	525	502	113.77
21	B	160	153	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.321
C2	0.000	1.312	0.356
C3	0.000	-1.312	0.356
O4	0.771	2.151	-0.395
O5	-0.771	-2.151	-0.395
H6	-0.649	1.891	1.011
H7	0.649	-1.891	1.011
H8	1.350	1.603	-0.949
H9	-1.350	-1.603	-0.949

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3128	1.3128	2.3951	2.3951	2.1149	2.1149	2.4507	2.4507
C2	1.3128		2.6247	1.3649	3.6271	1.0888	3.3334	1.8999	3.4677
C3	1.3128	2.6247		3.6271	1.3649	3.3334	1.0888	3.4677	1.8999
O4	2.3951	1.3649	3.6271		4.5707	2.0158	4.2816	0.9704	4.3477
O5	2.3951	3.6271	1.3649	4.5707		4.2816	2.0158	4.3477	0.9704
H6	2.1149	1.0888	3.3334	2.0158	4.2816		3.9986	2.8144	4.0670
H7	2.1149	3.3334	1.0888	4.2816	2.0158	3.9986		4.0670	2.8144
H8	2.4507	1.8999	3.4677	0.9704	4.3477	2.8144	4.0670		4.1918
H9	2.4507	3.4677	1.8999	4.3477	0.9704	4.0670	2.8144	4.1918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.859	C1	C2	H6	123.168
C1	C3	O5	126.859	C1	C3	H7	123.168
C2	C1	C3	176.978	C2	O4	H8	107.689
C3	O5	H9	107.689	O4	C2	H6	109.972
O5	C3	H7	109.972

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3PW91/6-31G*

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	0.088
2	C	-0.072
3	C	-0.072
4	O	-0.577
5	O	-0.577
6	H	0.189
7	H	0.189
8	H	0.416
9	H	0.416

	x	y	z
x	3.931	0.892	0.000
y	0.892	10.066	0.000
z	0.000	0.000	3.745

<r²>	147.547
(<r²>)^1/2	12.147