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	hartrees
Energy at 0K	-266.417080
Energy at 298.15K	-266.421083
HF Energy	-265.612654
Nuclear repulsion energy	150.881696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3619	41.43
2	A	3226	3093	3.67
3	A	1493	1432	30.80
4	A	1289	1236	0.40
5	A	1216	1166	26.74
6	A	942	903	95.70
7	A	926	888	2.34
8	A	515	494	93.98
9	A	488	468	3.01
10	A	331	317	15.06
11	A	109	105	0.01
12	B	3774	3619	52.48
13	B	3227	3095	6.41
14	B	2017	1934	385.73
15	B	1395	1338	69.82
16	B	1256	1205	1.10
17	B	1093	1049	542.15
18	B	862	826	18.67
19	B	615	590	44.09
20	B	479	459	90.42
21	B	124	119	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.297
C2	0.000	1.327	0.361
C3	0.000	-1.327	0.361
O4	0.783	2.179	-0.392
O5	-0.783	-2.179	-0.392
H6	-0.655	1.894	1.028
H7	0.655	-1.894	1.028
H8	1.355	1.632	-0.953
H9	-1.355	-1.632	-0.953

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3290	1.3290	2.4153	2.4153	2.1333	2.1333	2.4616	2.4616
C2	1.3290		2.6548	1.3799	3.6706	1.0931	3.3542	1.9118	3.5097
C3	1.3290	2.6548		3.6706	1.3799	3.3542	1.0931	3.5097	1.9118
O4	2.4153	1.3799	3.6706		4.6304	2.0406	4.3151	0.9706	4.4051
O5	2.4153	3.6706	1.3799	4.6304		4.3151	2.0406	4.4051	0.9706
H6	2.1333	1.0931	3.3542	2.0406	4.3151		4.0078	2.8343	4.1041
H7	2.1333	3.3542	1.0931	4.3151	2.0406	4.0078		4.1041	2.8343
H8	2.4616	1.9118	3.5097	0.9706	4.4051	2.8343	4.1041		4.2418
H9	2.4616	3.5097	1.9118	4.4051	0.9706	4.1041	2.8343	4.2418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.150	C1	C2	H6	123.174
C1	C3	O5	126.150	C1	C3	H7	123.174
C2	C1	C3	174.447	C2	O4	H8	107.573
C3	O5	H9	107.573	O4	C2	H6	110.668
O5	C3	H7	110.668

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2/aug-cc-pVDZ

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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