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	hartrees
Energy at 0K	-264.540085
Energy at 298.15K	-264.544297
HF Energy	-264.088970
Nuclear repulsion energy	150.989323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3427	10.52
2	A	3277	3053	7.43
3	A	1555	1448	20.39
4	A	1378	1284	0.75
5	A	1280	1192	20.83
6	A	1031	960	22.72
7	A	947	882	95.61
8	A	564	526	72.96
9	A	495	461	119.37
10	A	355	330	26.81
11	A	124	115	0.07
12	B	3676	3425	17.78
13	B	3277	3053	15.71
14	B	2145	1998	218.77
15	B	1466	1365	69.18
16	B	1361	1268	14.01
17	B	1073	999	440.83
18	B	945	881	6.21
19	B	654	609	62.65
20	B	474	442	174.40
21	B	160	149	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.373
C2	0.000	1.305	0.369
C3	0.000	-1.305	0.369
O4	0.789	2.152	-0.420
O5	-0.789	-2.152	-0.420
H6	-0.638	1.899	1.008
H7	0.638	-1.899	1.008
H8	1.390	1.618	-0.985
H9	-1.390	-1.618	-0.985

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3053	1.3053	2.4256	2.4256	2.1011	2.1011	2.5289	2.5289
C2	1.3053		2.6105	1.4009	3.6330	1.0803	3.3287	1.9653	3.5089
C3	1.3053	2.6105		3.6330	1.4009	3.3287	1.0803	3.5089	1.9653
O4	2.4256	1.4009	3.6330		4.5847	2.0344	4.2976	0.9822	4.3915
O5	2.4256	3.6330	1.4009	4.5847		4.2976	2.0344	4.3915	0.9822
H6	2.1011	1.0803	3.3287	2.0344	4.2976		4.0061	2.8566	4.1116
H7	2.1011	3.3287	1.0803	4.2976	2.0344	4.0061		4.1116	2.8566
H8	2.5289	1.9653	3.5089	0.9822	4.3915	2.8566	4.1116		4.2664
H9	2.5289	3.5089	1.9653	4.3915	0.9822	4.1116	2.8566	4.2664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.328	C1	C2	H6	123.189
C1	C3	O5	127.328	C1	C3	H7	123.189
C2	C1	C3	179.622	C2	O4	H8	109.871
C3	O5	H9	109.871	O4	C2	H6	109.482
O5	C3	H7	109.482

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CID/3-21G

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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