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	hartrees
Energy at 0K	-266.562943
Energy at 298.15K	-266.566950
HF Energy	-265.667746
Nuclear repulsion energy	152.403172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3820	3639	37.89
2	A	3230	3077	5.77
3	A	1525	1453	23.37
4	A	1305	1243	1.15
5	A	1241	1183	29.98
6	A	959	914	102.65
7	A	943	898	5.14
8	A	509	485	39.01
9	A	476	454	74.07
10	A	334	318	20.03
11	A	112	107	0.02
12	B	3820	3639	50.51
13	B	3231	3078	8.73
14	B	2040	1944	369.04
15	B	1427	1359	60.57
16	B	1274	1214	1.42
17	B	1115	1063	570.57
18	B	863	822	16.63
19	B	635	605	51.85
20	B	451	429	104.99
21	B	132	126	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.284
C2	0.000	1.309	0.358
C3	0.000	-1.309	0.358
O4	0.772	2.162	-0.385
O5	-0.772	-2.162	-0.385
H6	-0.650	1.866	1.020
H7	0.650	-1.866	1.020
H8	1.349	1.620	-0.939
H9	-1.349	-1.620	-0.939

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3108	1.3108	2.3910	2.3910	2.1085	2.1085	2.4375	2.4375
C2	1.3108		2.6174	1.3692	3.6321	1.0825	3.3074	1.8971	3.4757
C3	1.3108	2.6174		3.6321	1.3692	3.3074	1.0825	3.4757	1.8971
O4	2.3910	1.3692	3.6321		4.5911	2.0206	4.2674	0.9665	4.3716
O5	2.3910	3.6321	1.3692	4.5911		4.2674	2.0206	4.3716	0.9665
H6	2.1085	1.0825	3.3074	2.0206	4.2674		3.9517	2.8100	4.0594
H7	2.1085	3.3074	1.0825	4.2674	2.0206	3.9517		4.0594	2.8100
H8	2.4375	1.8971	3.4757	0.9665	4.3716	2.8100	4.0594		4.2171
H9	2.4375	3.4757	1.8971	4.3716	0.9665	4.0594	2.8100	4.2171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.274	C1	C2	H6	123.248
C1	C3	O5	126.274	C1	C3	H7	123.248
C2	C1	C3	173.552	C2	O4	H8	107.367
C3	O5	H9	107.367	O4	C2	H6	110.462
O5	C3	H7	110.462

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2=FULL/TZVP

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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