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	hartrees
Energy at 0K	-266.447410
Energy at 298.15K	-266.451395
HF Energy	-265.613085
Nuclear repulsion energy	150.915329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3814	3695	35.57
2	A	3217	3116	4.52
3	A	1518	1471	32.14
4	A	1304	1263	0.02
5	A	1223	1185	23.97
6	A	947	917	86.06
7	A	924	895	7.27
8	A	511	495	47.74
9	A	475	460	46.60
10	A	327	317	20.95
11	A	113	109	0.00
12	B	3814	3695	46.39
13	B	3218	3117	6.17
14	B	2051	1986	326.12
15	B	1409	1365	80.77
16	B	1271	1231	0.96
17	B	1100	1065	495.94
18	B	855	829	15.90
19	B	620	600	41.54
20	B	446	432	93.23
21	B	134	129	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.327	0.363
C3	0.000	-1.327	0.363
O4	0.787	2.169	-0.399
O5	-0.787	-2.169	-0.399
H6	-0.654	1.899	1.027
H7	0.654	-1.899	1.027
H8	1.361	1.622	-0.953
H9	-1.361	-1.622	-0.953

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3278	1.3278	2.4153	2.4153	2.1310	2.1310	2.4680	2.4680
C2	1.3278		2.6538	1.3821	3.6638	1.0934	3.3576	1.9166	3.5049
C3	1.3278	2.6538		3.6638	1.3821	3.3576	1.0934	3.5049	1.9166
O4	2.4153	1.3821	3.6638		4.6149	2.0455	4.3127	0.9672	4.3928
O5	2.4153	3.6638	1.3821	4.6149		4.3127	2.0455	4.3928	0.9672
H6	2.1310	1.0934	3.3576	2.0455	4.3127		4.0167	2.8389	4.1010
H7	2.1310	3.3576	1.0934	4.3127	2.0455	4.0167		4.1010	2.8389
H8	2.4680	1.9166	3.5049	0.9672	4.3928	2.8389	4.1010		4.2356
H9	2.4680	3.5049	1.9166	4.3928	0.9672	4.1010	2.8389	4.2356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.057	C1	C2	H6	123.033
C1	C3	O5	126.057	C1	C3	H7	123.033
C2	C1	C3	175.757	C2	O4	H8	108.030
C3	O5	H9	108.030	O4	C2	H6	110.905
O5	C3	H7	110.905

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: QCISD/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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