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	hartrees
Energy at 0K	-266.375388
Energy at 298.15K	-266.379408
HF Energy	-265.589101
Nuclear repulsion energy	151.900590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3902	3677	36.49
2	A	3273	3084	5.70
3	A	1554	1464	30.67
4	A	1317	1241	0.94
5	A	1249	1177	26.45
6	A	971	915	97.63
7	A	945	890	10.10
8	A	520	490	45.16
9	A	469	442	80.45
10	A	332	313	29.06
11	A	118	112	0.00
12	B	3902	3677	49.03
13	B	3273	3084	7.37
14	B	2091	1971	312.79
15	B	1433	1350	75.97
16	B	1286	1212	0.65
17	B	1132	1067	538.46
18	B	868	818	14.18
19	B	634	597	51.49
20	B	436	410	122.87
21	B	146	137	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.310
C2	0.000	1.315	0.362
C3	0.000	-1.315	0.362
O4	0.784	2.154	-0.396
O5	-0.784	-2.154	-0.396
H6	-0.646	1.882	1.018
H7	0.646	-1.882	1.018
H8	1.368	1.620	-0.947
H9	-1.368	-1.620	-0.947

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3162	1.3162	2.3987	2.3987	2.1124	2.1124	2.4650	2.4650
C2	1.3162		2.6304	1.3757	3.6366	1.0819	3.3277	1.9174	3.4927
C3	1.3162	2.6304		3.6366	1.3757	3.3277	1.0819	3.4927	1.9174
O4	2.3987	1.3757	3.6366		4.5844	2.0296	4.2794	0.9642	4.3790
O5	2.3987	3.6366	1.3757	4.5844		4.2794	2.0296	4.3790	0.9642
H6	2.1124	1.0819	3.3277	2.0296	4.2794		3.9806	2.8262	4.0805
H7	2.1124	3.3277	1.0819	4.2794	2.0296	3.9806		4.0805	2.8262
H8	2.4650	1.9174	3.4927	0.9642	4.3790	2.8262	4.0805		4.2403
H9	2.4650	3.4927	1.9174	4.3790	0.9642	4.0805	2.8262	4.2403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.008	C1	C2	H6	123.201
C1	C3	O5	126.008	C1	C3	H7	123.201
C2	C1	C3	175.530	C2	O4	H8	108.784
C3	O5	H9	108.784	O4	C2	H6	110.787
O5	C3	H7	110.787

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CCD/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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