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	hartrees
Energy at 0K	-265.690575
Energy at 298.15K	-265.695010
HF Energy	-265.690575
Nuclear repulsion energy	154.508198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4153	3764	65.59
2	A	3339	3026	7.16
3	A	1657	1502	38.28
4	A	1394	1264	0.26
5	A	1324	1200	29.71
6	A	1064	965	23.62
7	A	1037	940	83.19
8	A	595	540	62.45
9	A	515	466	54.11
10	A	362	328	35.47
11	A	154	139	0.02
12	B	4152	3763	79.96
13	B	3338	3026	10.82
14	B	2203	1997	425.32
15	B	1519	1377	104.67
16	B	1370	1242	0.47
17	B	1211	1097	653.26
18	B	988	896	7.27
19	B	704	638	61.01
20	B	473	428	114.16
21	B	193	175	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.324
C2	0.000	1.290	0.356
C3	0.000	-1.290	0.356
O4	0.773	2.103	-0.397
O5	-0.773	-2.103	-0.397
H6	-0.639	1.853	1.006
H7	0.639	-1.853	1.006
H8	1.340	1.586	-0.941
H9	-1.340	-1.586	-0.941

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.2907	1.2907	2.3538	2.3538	2.0756	2.0756	2.4311	2.4311
C2	1.2907		2.5806	1.3509	3.5609	1.0711	3.2732	1.8881	3.4279
C3	1.2907	2.5806		3.5609	1.3509	3.2732	1.0711	3.4279	1.8881
O4	2.3538	1.3509	3.5609		4.4816	2.0057	4.1999	0.9407	4.2863
O5	2.3538	3.5609	1.3509	4.4816		4.1999	2.0057	4.2863	0.9407
H6	2.0756	1.0711	3.2732	2.0057	4.1999		3.9208	2.7886	4.0138
H7	2.0756	3.2732	1.0711	4.1999	2.0057	3.9208		4.0138	2.7886
H8	2.4311	1.8881	3.4279	0.9407	4.2863	2.7886	4.0138		4.1526
H9	2.4311	3.4279	1.8881	4.2863	0.9407	4.0138	2.7886	4.1526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.988	C1	C2	H6	122.730
C1	C3	O5	125.988	C1	C3	H7	122.730
C2	C1	C3	177.150	C2	O4	H8	109.656
C3	O5	H9	109.656	O4	C2	H6	111.282
O5	C3	H7	111.282

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: HF/Def2TZVPP

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	-0.254
2	C	0.198
3	C	0.198
4	O	-0.377
5	O	-0.377
6	H	0.088
7	H	0.088
8	H	0.219
9	H	0.219

	x	y	z
x	4.805	0.630	0.000
y	0.630	10.445	0.000
z	0.000	0.000	4.686

<r²>	144.643
(<r²>)^1/2	12.027