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	hartrees
Energy at 0K	-266.814556
Energy at 298.15K	-266.818782
HF Energy	-266.814556
Nuclear repulsion energy	152.518010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3803	3656	32.55
2	A	3187	3064	8.48
3	A	1542	1482	33.02
4	A	1324	1273	0.93
5	A	1222	1175	27.31
6	A	969	931	75.91
7	A	942	905	13.19
8	A	564	542	118.58
9	A	516	496	0.03
10	A	341	328	14.15
11	A	130	125	0.05
12	B	3803	3657	41.26
13	B	3186	3063	14.41
14	B	2090	2009	372.40
15	B	1399	1345	79.29
16	B	1274	1225	17.06
17	B	1154	1109	526.31
18	B	880	846	11.61
19	B	629	605	57.13
20	B	533	513	94.16
21	B	158	152	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.320
C2	0.000	1.315	0.353
C3	0.000	-1.315	0.353
O4	0.768	2.151	-0.394
O5	-0.768	-2.151	-0.394
H6	-0.656	1.889	1.017
H7	0.656	-1.889	1.017
H8	1.340	1.598	-0.945
H9	-1.340	-1.598	-0.945

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3155	1.3155	2.3928	2.3928	2.1176	2.1176	2.4393	2.4393
C2	1.3155		2.6302	1.3584	3.6277	1.0955	3.3373	1.8868	3.4594
C3	1.3155	2.6302		3.6277	1.3584	3.3373	1.0955	3.4594	1.8868
O4	2.3928	1.3584	3.6277		4.5677	2.0208	4.2806	0.9680	4.3362
O5	2.3928	3.6277	1.3584	4.5677		4.2806	2.0208	4.3362	0.9680
H6	2.1176	1.0955	3.3373	2.0208	4.2806		3.9994	2.8135	4.0593
H7	2.1176	3.3373	1.0955	4.2806	2.0208	3.9994		4.0593	2.8135
H8	2.4393	1.8868	3.4594	0.9680	4.3362	2.8135	4.0593		4.1714
H9	2.4393	3.4594	1.8868	4.3362	0.9680	4.0593	2.8135	4.1714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.972	C1	C2	H6	122.612
C1	C3	O5	126.972	C1	C3	H7	122.612
C2	C1	C3	177.143	C2	O4	H8	107.204
C3	O5	H9	107.204	O4	C2	H6	110.416
O5	C3	H7	110.416

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBE1PBE/cc-pVDZ

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	0.000
2	C	-0.040
3	C	-0.040
4	O	-0.171
5	O	-0.171
6	H	0.061
7	H	0.061
8	H	0.149
9	H	0.149

	x	y	z
x	4.158	0.846	0.000
y	0.846	10.198	0.000
z	0.000	0.000	3.977

<r²>	147.351
(<r²>)^1/2	12.139