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	hartrees
Energy at 0K	-265.718836
Energy at 298.15K	-265.722964
HF Energy	-265.718836
Nuclear repulsion energy	153.217609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3616	22.47
2	A	3080	3031	7.03
3	A	1496	1472	26.96
4	A	1291	1270	0.63
5	A	1183	1164	28.88
6	A	938	923	59.32
7	A	902	888	21.49
8	A	578	569	101.81
9	A	504	496	2.58
10	A	329	323	13.45
11	A	121	119	0.01
12	B	3677	3618	29.27
13	B	3079	3030	11.74
14	B	2049	2016	348.34
15	B	1342	1321	60.11
16	B	1242	1222	41.81
17	B	1128	1110	464.89
18	B	848	834	13.32
19	B	608	598	65.03
20	B	552	543	73.72
21	B	145	143	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.317
C2	0.000	1.308	0.352
C3	0.000	-1.308	0.352
O4	0.766	2.135	-0.392
O5	-0.766	-2.135	-0.392
H6	-0.657	1.891	1.012
H7	0.657	-1.891	1.012
H8	1.343	1.572	-0.943
H9	-1.343	-1.572	-0.943

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3083	1.3083	2.3764	2.3764	2.1185	2.1185	2.4217	2.4217
C2	1.3083		2.6157	1.3506	3.6043	1.0985	3.3312	1.8842	3.4316
C3	1.3083	2.6157		3.6043	1.3506	3.3312	1.0985	3.4316	1.8842
O4	2.3764	1.3506	3.6043		4.5361	2.0139	4.2644	0.9760	4.3006
O5	2.3764	3.6043	1.3506	4.5361		4.2644	2.0139	4.3006	0.9760
H6	2.1185	1.0985	3.3312	2.0139	4.2644		4.0027	2.8147	4.0355
H7	2.1185	3.3312	1.0985	4.2644	2.0139	4.0027		4.0355	2.8147
H8	2.4217	1.8842	3.4316	0.9760	4.3006	2.8147	4.0355		4.1357
H9	2.4217	3.4316	1.8842	4.3006	0.9760	4.0355	2.8147	4.1357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.689	C1	C2	H6	123.101
C1	C3	O5	126.689	C1	C3	H7	123.101
C2	C1	C3	176.978	C2	O4	H8	107.069
C3	O5	H9	107.069	O4	C2	H6	110.208
O5	C3	H7	110.208

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: LSDA/6-31G(2df,p)

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	0.070
2	C	-0.176
3	C	-0.176
4	O	-0.332
5	O	-0.332
6	H	0.157
7	H	0.157
8	H	0.316
9	H	0.316

	x	y	z
x	4.619	0.959	0.000
y	0.959	10.504	0.000
z	0.000	0.000	4.399

<r²>	145.602
(<r²>)^1/2	12.067