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	hartrees
Energy at 0K	-266.386212
Energy at 298.15K	-266.390203
HF Energy	-265.588458
Nuclear repulsion energy	151.646224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3870	3658	34.43
2	A	3264	3086	5.85
3	A	1541	1457	27.95
4	A	1307	1235	0.77
5	A	1243	1175	26.45
6	A	963	910	99.24
7	A	937	886	7.39
8	A	513	485	50.98
9	A	472	447	75.02
10	A	330	312	25.21
11	A	114	108	0.00
12	B	3869	3658	46.99
13	B	3265	3087	8.07
14	B	2072	1959	329.10
15	B	1427	1349	74.38
16	B	1278	1209	0.85
17	B	1119	1057	540.56
18	B	862	815	14.80
19	B	627	593	50.66
20	B	442	418	120.92
21	B	140	132	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.310
C2	0.000	1.317	0.363
C3	0.000	-1.317	0.363
O4	0.785	2.158	-0.397
O5	-0.785	-2.158	-0.397
H6	-0.646	1.887	1.019
H7	0.646	-1.887	1.019
H8	1.367	1.620	-0.950
H9	-1.367	-1.620	-0.950

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3185	1.3185	2.4028	2.4028	2.1166	2.1166	2.4658	2.4658
C2	1.3185		2.6348	1.3785	3.6432	1.0824	3.3339	1.9189	3.4959
C3	1.3185	2.6348		3.6432	1.3785	3.3339	1.0824	3.4959	1.9189
O4	2.4028	1.3785	3.6432		4.5929	2.0309	4.2879	0.9659	4.3832
O5	2.4028	3.6432	1.3785	4.5929		4.2879	2.0309	4.3832	0.9659
H6	2.1166	1.0824	3.3339	2.0309	4.2879		3.9886	2.8276	4.0861
H7	2.1166	3.3339	1.0824	4.2879	2.0309	3.9886		4.0861	2.8276
H8	2.4658	1.9189	3.4959	0.9659	4.3832	2.8276	4.0861		4.2397
H9	2.4658	3.4959	1.9189	4.3832	0.9659	4.0861	2.8276	4.2397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.965	C1	C2	H6	123.372
C1	C3	O5	125.965	C1	C3	H7	123.372
C2	C1	C3	175.398	C2	O4	H8	108.591
C3	O5	H9	108.591	O4	C2	H6	110.658
O5	C3	H7	110.658

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: QCISD/6-31+G**

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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