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	hartrees
Energy at 0K	-266.925073
Energy at 298.15K	-266.929116
HF Energy	-266.925073
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3621	3550	10.72
2	A	3122	3061	15.18
3	A	1499	1470	23.85
4	A	1284	1259	0.01
5	A	1211	1188	31.10
6	A	932	914	80.86
7	A	902	884	10.88
8	A	550	539	116.42
9	A	503	493	1.58
10	A	322	315	12.20
11	A	116	114	0.01
12	B	3622	3551	14.86
13	B	3120	3059	33.25
14	B	2011	1972	349.95
15	B	1396	1369	90.52
16	B	1258	1234	2.72
17	B	1081	1060	501.97
18	B	841	825	15.67
19	B	609	597	42.21
20	B	529	519	100.81
21	B	143	140	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.337
C2	0.000	1.319	0.361
C3	0.000	-1.319	0.361
O4	0.782	2.157	-0.404
O5	-0.782	-2.157	-0.404
H6	-0.646	1.915	1.011
H7	0.646	-1.915	1.011
H8	1.355	1.588	-0.953
H9	-1.355	-1.588	-0.953

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3192	1.3192	2.4112	2.4112	2.1302	2.1302	2.4539	2.4539
C2	1.3192		2.6379	1.3784	3.6443	1.0929	3.3609	1.9071	3.4660
C3	1.3192	2.6379		3.6443	1.3784	3.3609	1.0929	3.4660	1.9071
O4	2.4112	1.3784	3.6443		4.5890	2.0251	4.3129	0.9770	4.3465
O5	2.4112	3.6443	1.3784	4.5890		4.3129	2.0251	4.3465	0.9770
H6	2.1302	1.0929	3.3609	2.0251	4.3129		4.0413	2.8233	4.0777
H7	2.1302	3.3609	1.0929	4.3129	2.0251	4.0413		4.0777	2.8233
H8	2.4539	1.9071	3.4660	0.9770	4.3465	2.8233	4.0777		4.1748
H9	2.4539	3.4660	1.9071	4.3465	0.9770	4.0777	2.8233	4.1748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.859	C1	C2	H6	123.748
C1	C3	O5	126.859	C1	C3	H7	123.748
C2	C1	C3	177.490	C2	O4	H8	106.799
C3	O5	H9	106.799	O4	C2	H6	109.387
O5	C3	H7	109.387

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B97D3/6-31G*

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	0.128
2	C	-0.082
3	C	-0.082
4	O	-0.544
5	O	-0.544
6	H	0.166
7	H	0.166
8	H	0.395
9	H	0.395

	x	y	z
x	4.104	1.007	0.000
y	1.007	10.398	0.000
z	0.000	0.000	3.892

<r²>	148.766
(<r²>)^1/2	12.197