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	hartrees
Energy at 0K	-265.601698
Energy at 298.15K	-265.606162
HF Energy	-265.601698
Nuclear repulsion energy	154.490546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4163	3769	58.15
2	A	3337	3022	10.75
3	A	1671	1513	36.25
4	A	1406	1273	0.19
5	A	1327	1202	28.78
6	A	1071	969	17.71
7	A	1039	941	78.66
8	A	600	543	56.45
9	A	522	473	64.50
10	A	367	333	34.10
11	A	155	140	0.05
12	B	4162	3768	70.81
13	B	3337	3021	17.10
14	B	2229	2019	404.64
15	B	1522	1378	117.43
16	B	1377	1247	0.28
17	B	1217	1102	602.21
18	B	991	898	4.09
19	B	704	638	52.29
20	B	484	439	120.93
21	B	195	177	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.328
C2	0.000	1.295	0.353
C3	0.000	-1.295	0.353
O4	0.765	2.115	-0.396
O5	-0.765	-2.115	-0.396
H6	-0.645	1.857	1.005
H7	0.645	-1.857	1.005
H8	1.338	1.604	-0.942
H9	-1.338	-1.604	-0.942

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.2949	1.2949	2.3626	2.3626	2.0787	2.0787	2.4445	2.4445
C2	1.2949		2.5894	1.3484	3.5737	1.0757	3.2821	1.8873	3.4451
C3	1.2949	2.5894		3.5737	1.3484	3.2821	1.0757	3.4451	1.8873
O4	2.3626	1.3484	3.5737		4.4980	2.0041	4.2130	0.9421	4.3069
O5	2.3626	3.5737	1.3484	4.4980		4.2130	2.0041	4.3069	0.9421
H6	2.0787	1.0757	3.2821	2.0041	4.2130		3.9308	2.7903	4.0308
H7	2.0787	3.2821	1.0757	4.2130	2.0041	3.9308		4.0308	2.7903
H8	2.4445	1.8873	3.4451	0.9421	4.3069	2.7903	4.0308		4.1771
H9	2.4445	3.4451	1.8873	4.3069	0.9421	4.0308	2.7903	4.1771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.697	C1	C2	H6	122.265
C1	C3	O5	126.697	C1	C3	H7	122.265
C2	C1	C3	177.815	C2	O4	H8	109.692
C3	O5	H9	109.692	O4	C2	H6	111.037
O5	C3	H7	111.037

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: HF/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	-0.077
2	C	0.042
3	C	0.042
4	O	-0.512
5	O	-0.512
6	H	0.168
7	H	0.168
8	H	0.341
9	H	0.341

	x	y	z
x	4.030	0.594	0.000
y	0.594	9.802	0.000
z	0.000	0.000	3.931

<r²>	144.087
(<r²>)^1/2	12.004