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	hartrees
Energy at 0K	-266.904788
Energy at 298.15K	-266.908842
HF Energy	-266.904788
Nuclear repulsion energy	151.648781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3610	21.69
2	A	3083	3048	5.67
3	A	1453	1437	25.91
4	A	1252	1238	0.33
5	A	1180	1167	25.03
6	A	919	908	73.70
7	A	892	882	16.89
8	A	539	533	89.87
9	A	492	487	0.05
10	A	324	320	13.03
11	A	123	122	0.01
12	B	3652	3611	28.35
13	B	3081	3047	11.48
14	B	1980	1958	377.43
15	B	1353	1337	64.63
16	B	1219	1206	1.46
17	B	1060	1048	545.38
18	B	834	824	17.33
19	B	607	600	47.41
20	B	506	500	74.79
21	B	148	146	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.314	0.359
C3	0.000	-1.314	0.359
O4	0.781	2.161	-0.395
O5	-0.781	-2.161	-0.395
H6	-0.651	1.892	1.020
H7	0.651	-1.892	1.020
H8	1.356	1.611	-0.957
H9	-1.356	-1.611	-0.957

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3150	1.3150	2.4049	2.4049	2.1218	2.1218	2.4593	2.4593
C2	1.3150		2.6284	1.3768	3.6411	1.0931	3.3377	1.9128	3.4821
C3	1.3150	2.6284		3.6411	1.3768	3.3377	1.0931	3.4821	1.9128
O4	2.4049	1.3768	3.6411		4.5961	2.0311	4.2950	0.9749	4.3714
O5	2.4049	3.6411	1.3768	4.5961		4.2950	2.0311	4.3714	0.9749
H6	2.1218	1.0931	3.3377	2.0311	4.2950		4.0018	2.8316	4.0832
H7	2.1218	3.3377	1.0931	4.2950	2.0311	4.0018		4.0832	2.8316
H8	2.4593	1.9128	3.4821	0.9749	4.3714	2.8316	4.0832		4.2109
H9	2.4593	3.4821	1.9128	4.3714	0.9749	4.0832	2.8316	4.2109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.598	C1	C2	H6	123.290
C1	C3	O5	126.598	C1	C3	H7	123.290
C2	C1	C3	176.074	C2	O4	H8	107.625
C3	O5	H9	107.625	O4	C2	H6	110.110
O5	C3	H7	110.110

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBEPBEultrafine/aug-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	0.513
2	C	-0.423
3	C	-0.423
4	O	-0.305
5	O	-0.305
6	H	0.328
7	H	0.328
8	H	0.144
9	H	0.144

	x	y	z
x	6.404	1.225	0.000
y	1.225	12.488	0.000
z	0.000	0.000	6.099

<r²>	149.403
(<r²>)^1/2	12.223