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	hartrees
Energy at 0K	-266.654948
Energy at 298.15K	-266.659087
HF Energy	-265.681127
Nuclear repulsion energy	152.766858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3872	3706	43.09
2	A	3218	3080	3.68
3	A	1544	1478	35.93
4	A	1323	1266	0.27
5	A	1242	1189	26.77
6	A	968	926	87.15
7	A	952	911	5.98
8	A	540	517	51.78
9	A	488	467	43.94
10	A	336	322	25.55
11	A	128	122	0.03
12	B	3872	3705	54.22
13	B	3219	3080	4.50
14	B	2083	1993	320.87
15	B	1423	1362	77.63
16	B	1289	1234	1.04
17	B	1135	1086	516.85
18	B	882	844	12.32
19	B	643	615	46.76
20	B	456	436	95.06
21	B	157	151	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.322
C2	0.000	1.309	0.359
C3	0.000	-1.309	0.359
O4	0.779	2.138	-0.398
O5	-0.779	-2.138	-0.398
H6	-0.647	1.874	1.016
H7	0.647	-1.874	1.016
H8	1.351	1.598	-0.948
H9	-1.351	-1.598	-0.948

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3092	1.3092	2.3864	2.3864	2.1006	2.1006	2.4477	2.4477
C2	1.3092		2.6174	1.3664	3.6135	1.0814	3.3139	1.9020	3.4612
C3	1.3092	2.6174		3.6135	1.3664	3.3139	1.0814	3.4612	1.9020
O4	2.3864	1.3664	3.6135		4.5502	2.0248	4.2561	0.9602	4.3348
O5	2.3864	3.6135	1.3664	4.5502		4.2561	2.0248	4.3348	0.9602
H6	2.1006	1.0814	3.3139	2.0248	4.2561		3.9657	2.8150	4.0505
H7	2.1006	3.3139	1.0814	4.2561	2.0248	3.9657		4.0505	2.8150
H8	2.4477	1.9020	3.4612	0.9602	4.3348	2.8150	4.0505		4.1848
H9	2.4477	3.4612	1.9020	4.3348	0.9602	4.0505	2.8150	4.1848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.221	C1	C2	H6	122.686
C1	C3	O5	126.221	C1	C3	H7	122.686
C2	C1	C3	176.775	C2	O4	H8	108.408
C3	O5	H9	108.408	O4	C2	H6	111.093
O5	C3	H7	111.093

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CCD/aug-cc-pVTZ

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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