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	hartrees
Energy at 0K	-266.897929
Energy at 298.15K	-266.902002
HF Energy	-266.897929
Nuclear repulsion energy	151.721024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3653	3628	18.64
2	A	3077	3056	8.34
3	A	1460	1450	24.39
4	A	1262	1254	0.11
5	A	1184	1176	26.05
6	A	920	914	73.36
7	A	894	887	16.71
8	A	545	541	95.26
9	A	495	492	0.23
10	A	325	323	12.31
11	A	122	122	0.03
12	B	3655	3629	24.76
13	B	3076	3054	15.40
14	B	1985	1971	355.77
15	B	1357	1348	69.93
16	B	1229	1220	1.02
17	B	1070	1063	514.61
18	B	836	830	16.38
19	B	608	604	48.23
20	B	516	513	77.17
21	B	147	146	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.318
C2	0.000	1.315	0.358
C3	0.000	-1.315	0.358
O4	0.778	2.161	-0.396
O5	-0.778	-2.161	-0.396
H6	-0.651	1.893	1.019
H7	0.651	-1.893	1.019
H8	1.352	1.605	-0.954
H9	-1.352	-1.605	-0.954

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3155	1.3155	2.4052	2.4052	2.1214	2.1214	2.4544	2.4544
C2	1.3155		2.6298	1.3746	3.6407	1.0937	3.3398	1.9065	3.4751
C3	1.3155	2.6298		3.6407	1.3746	3.3398	1.0937	3.4751	1.9065
O4	2.4052	1.3746	3.6407		4.5934	2.0291	4.2961	0.9749	4.3626
O5	2.4052	3.6407	1.3746	4.5934		4.2961	2.0291	4.3626	0.9749
H6	2.1214	1.0937	3.3398	2.0291	4.2961		4.0044	2.8270	4.0775
H7	2.1214	3.3398	1.0937	4.2961	2.0291	4.0044		4.0775	2.8270
H8	2.4544	1.9065	3.4751	0.9749	4.3626	2.8270	4.0775		4.1974
H9	2.4544	3.4751	1.9065	4.3626	0.9749	4.0775	2.8270	4.1974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.773	C1	C2	H6	123.161
C1	C3	O5	126.773	C1	C3	H7	123.161
C2	C1	C3	176.540	C2	O4	H8	107.252
C3	O5	H9	107.252	O4	C2	H6	110.066
O5	C3	H7	110.066

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.137
2	C	-0.027
3	C	-0.027
4	O	-0.228
5	O	-0.228
6	H	0.126
7	H	0.126
8	H	0.198
9	H	0.198

	x	y	z
x	5.273	1.103	0.000
y	1.103	11.430	0.000
z	0.000	0.000	5.033

<r²>	148.895
(<r²>)^1/2	12.202