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	hartrees
Energy at 0K	-266.925316
Energy at 298.15K	-266.918766
HF Energy	-265.563513
Nuclear repulsion energy	154.106224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4093	3857	54.95
2	A	3392	3196	11.96
3	A	1686	1588	38.94
4	A	1411	1329	0.35
5	A	1339	1261	30.66
6	A	1070	1008	24.70
7	A	1047	987	82.16
8	A	595	561	77.97
9	A	525	495	82.11
10	A	366	345	33.98
11	A	150	142	0.04
12	B	4092	3856	68.01
13	B	3391	3195	23.20
14	B	2237	2108	418.73
15	B	1536	1447	130.64
16	B	1386	1306	1.04
17	B	1225	1155	638.92
18	B	989	932	3.26
19	B	701	660	62.41
20	B	490	462	150.00
21	B	190	179	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.324
C2	0.000	1.315	0.362
C3	0.000	-1.315	0.362
O4	0.781	2.149	-0.401
O5	-0.781	-2.149	-0.401
H6	-0.645	1.899	1.013
H7	0.645	-1.899	1.013
H8	1.355	1.585	-0.951
H9	-1.355	-1.585	-0.951

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3153	1.3153	2.3987	2.3987	2.1207	2.1207	2.4445	2.4445
C2	1.3153		2.6295	1.3735	3.6316	1.0869	3.3423	1.9061	3.4594
C3	1.3153	2.6295		3.6316	1.3735	3.3423	1.0869	3.4594	1.9061
O4	2.3987	1.3735	3.6316		4.5730	2.0228	4.2903	0.9755	4.3367
O5	2.3987	3.6316	1.3735	4.5730		4.2903	2.0228	4.3367	0.9755
H6	2.1207	1.0869	3.3423	2.0228	4.2903		4.0116	2.8206	4.0624
H7	2.1207	3.3423	1.0869	4.2903	2.0228	4.0116		4.0624	2.8206
H8	2.4445	1.9061	3.4594	0.9755	4.3367	2.8206	4.0624		4.1704
H9	2.4445	3.4594	1.9061	4.3367	0.9755	4.0624	2.8206	4.1704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.466	C1	C2	H6	122.707
C1	C3	O5	126.466	C1	C3	H7	122.707
C2	C1	C3	177.939	C2	O4	H8	109.102
C3	O5	H9	109.102	O4	C2	H6	110.822
O5	C3	H7	110.822

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: G3

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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