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	hartrees
Energy at 0K	-266.503020
Energy at 298.15K	-266.507165
HF Energy	-265.624965
Nuclear repulsion energy	152.306490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3605	28.56
2	A	3219	3049	8.93
3	A	1535	1454	28.90
4	A	1332	1261	0.02
5	A	1250	1184	38.78
6	A	966	915	102.24
7	A	948	898	3.69
8	A	534	506	145.49
9	A	505	479	1.11
10	A	342	324	16.00
11	A	122	116	0.05
12	B	3806	3605	41.72
13	B	3219	3049	14.04
14	B	2039	1931	383.95
15	B	1428	1352	86.45
16	B	1300	1231	2.33
17	B	1147	1086	569.79
18	B	882	835	16.97
19	B	631	598	55.70
20	B	511	484	127.91
21	B	146	138	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.299
C2	0.000	1.316	0.356
C3	0.000	-1.316	0.356
O4	0.771	2.159	-0.388
O5	-0.771	-2.159	-0.388
H6	-0.650	1.884	1.015
H7	0.650	-1.884	1.015
H8	1.350	1.623	-0.942
H9	-1.350	-1.623	-0.942

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3169	1.3169	2.3937	2.3937	2.1177	2.1177	2.4490	2.4490
C2	1.3169		2.6314	1.3636	3.6365	1.0866	3.3310	1.8975	3.4847
C3	1.3169	2.6314		3.6365	1.3636	3.3310	1.0866	3.4847	1.8975
O4	2.3937	1.3636	3.6365		4.5859	2.0161	4.2817	0.9640	4.3719
O5	2.3937	3.6365	1.3636	4.5859		4.2817	2.0161	4.3719	0.9640
H6	2.1177	1.0866	3.3310	2.0161	4.2817		3.9859	2.8104	4.0770
H7	2.1177	3.3310	1.0866	4.2817	2.0161	3.9859		4.0770	2.8104
H8	2.4490	1.8975	3.4847	0.9640	4.3719	2.8104	4.0770		4.2222
H9	2.4490	3.4847	1.8975	4.3719	0.9640	4.0770	2.8104	4.2222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.498	C1	C2	H6	123.270
C1	C3	O5	126.498	C1	C3	H7	123.270
C2	C1	C3	175.088	C2	O4	H8	107.985
C3	O5	H9	107.985	O4	C2	H6	110.226
O5	C3	H7	110.226

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2=FULL/6-311G*

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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