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	hartrees
Energy at 0K	-266.697209
Energy at 298.15K	-266.701365
HF Energy	-265.676432
Nuclear repulsion energy	153.037097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3633	43.87
2	A	3231	3067	5.23
3	A	1523	1446	30.00
4	A	1316	1250	0.87
5	A	1237	1174	29.87
6	A	961	912	81.05
7	A	947	899	14.17
8	A	544	517	101.83
9	A	510	484	4.24
10	A	342	325	16.18
11	A	119	113	0.01
12	B	3826	3633	55.63
13	B	3229	3066	7.98
14	B	2052	1948	362.34
15	B	1414	1343	62.29
16	B	1283	1218	1.49
17	B	1125	1068	530.21
18	B	891	846	13.37
19	B	633	601	50.72
20	B	503	478	92.37
21	B	144	137	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.320
C2	0.000	1.307	0.356
C3	0.000	-1.307	0.356
O4	0.775	2.139	-0.395
O5	-0.775	-2.139	-0.395
H6	-0.645	1.871	1.008
H7	0.645	-1.871	1.008
H8	1.341	1.584	-0.943
H9	-1.341	-1.584	-0.943

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3077	1.3077	2.3848	2.3848	2.0956	2.0956	2.4298	2.4298
C2	1.3077		2.6143	1.3625	3.6111	1.0771	3.3082	1.8874	3.4419
C3	1.3077	2.6143		3.6111	1.3625	3.3082	1.0771	3.4419	1.8874
O4	2.3848	1.3625	3.6111		4.5501	2.0144	4.2507	0.9634	4.3175
O5	2.3848	3.6111	1.3625	4.5501		4.2507	2.0144	4.3175	0.9634
H6	2.0956	1.0771	3.3082	2.0144	4.2507		3.9587	2.7991	4.0292
H7	2.0956	3.3082	1.0771	4.2507	2.0144	3.9587		4.0292	2.7991
H8	2.4298	1.8874	3.4419	0.9634	4.3175	2.7991	4.0292		4.1513
H9	2.4298	3.4419	1.8874	4.3175	0.9634	4.0292	2.7991	4.1513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.526	C1	C2	H6	122.692
C1	C3	O5	126.526	C1	C3	H7	122.692
C2	C1	C3	176.861	C2	O4	H8	107.234
C3	O5	H9	107.234	O4	C2	H6	110.782
O5	C3	H7	110.782

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2=FULL/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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